#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:55:08 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300679 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250405.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7250405
loop_
_publ_author_name
'Kopylova, Yu. O.'
'Volkov, S. N.'
'Krzhizhanovskaya, M. G.'
'Banaru, A. M.'
'Yukhno, V. A.'
'Aksenov, S. M.'
'Bubnova, R. S.'
_publ_section_title
;
 Thermal evolution of the Ca2B2O5 crystal structure through γ ↔
 β′ ↔ α phase transitions and the crystal structure of the
 incommensurately modulated β′-phase
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4196
_journal_page_last               4208
_journal_paper_doi               10.1039/D5CE00200A
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'B2 Ca2 O5'
_chemical_formula_weight         181.8
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_ssg_name            P21/c(\a0\g)00
_symmetry_cell_setting           monoclinic
_audit_block_doi                 10.5517/ccdc.csd.cc2mfvxv
_audit_update_record
;
2025-02-23 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.945(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.6124(3)
_cell_length_b                   5.1861(3)
_cell_length_c                   11.5194(8)
_cell_measurement_reflns_used    2320
_cell_measurement_temperature    300.1(6)
_cell_measurement_theta_max      29.48
_cell_measurement_theta_min      3.53
_cell_modulation_dimension       1
_cell_volume                     215.52(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_diffrn_ambient_temperature      300.1
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.88
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3840
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         3.54
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.557
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.801
_exptl_crystal_description       prizm
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.05
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.7753
_refine_ls_goodness_of_fit_ref   1.6587
_refine_ls_number_constraints    0
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1033
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.0051
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[σ²(Fo)+(0.01P)²+0.0000P] where P=Fo'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0371
_reflns_number_gt                886
_reflns_number_total             1033
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            d5ce00200a2.cif
_cod_data_source_block           I_CCDC7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7250398--7250409.cif.
;
_cod_database_code               7250405
_jana_cell_commen_supercell_matrix_1_1 2
_jana_cell_commen_supercell_matrix_1_2 0
_jana_cell_commen_supercell_matrix_1_3 0
_jana_cell_commen_supercell_matrix_2_1 0
_jana_cell_commen_supercell_matrix_2_2 1
_jana_cell_commen_supercell_matrix_2_3 0
_jana_cell_commen_supercell_matrix_3_1 0
_jana_cell_commen_supercell_matrix_3_2 0
_jana_cell_commen_supercell_matrix_3_3 1
_jana_cell_commen_t_section_1    0
_jana_m40_file
;
    6    0    0    1    0
 2.582194 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Ca1       1  2     1.000000 0.758293-0.417126 0.148593      000  0  1  1
 0.008549 0.008097 0.008943 0.000138 0.001392 0.000760      0111111111
 0.007815-0.025982-0.022524 0.000000 0.000000 0.000000      111000
-0.000087 0.000782-0.000589 0.000135 0.000793 0.000265      111111
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000                                                   0
O1        3  2     1.000000 0.783210 0.806456 0.358122      100  1  0  0
 0.009862 0.008157 0.014159-0.000643 0.003672 0.001411      0111111111
 0.500000                                                   0
 0.790000 0.000000                                          00
 0.000000                                                   0
O1'       3  2     1.000000 0.712226 0.821534 0.429151      100  1  0  0
 0.013445 0.006322 0.010265-0.000204-0.000783-0.000258      0111111111
 0.500000                                                   0
 0.290000 0.000000                                          00
 0.000000                                                   0
O2        3  2     1.000000 0.762230 0.387801 0.333994      100  1  1  1
 0.012725 0.010047 0.009513 0.002592 0.002331-0.000516      0111111111
 1.000000          Legendre                                 0
 0.630000 0.000000                                          00
-0.109711-0.065521 0.017711 0.000000 0.000000 0.000000      111000
-0.005870-0.004703 0.003604-0.005063-0.000591-0.000158      111111
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000                                                   0
O3        3  2     1.000000 0.454938 0.092312-0.015601      100  1  0  0
 0.017543 0.010240 0.010904 0.004746 0.006508 0.002106      0111111111
 0.500000                                                   0
 1.200000 0.000000                                          00
 0.000000                                                   0
B1        2  2     1.000000 0.681849 0.569586 0.407458      000  0  1  1
 0.006822 0.010263 0.008622 0.001563-0.001419 0.001259      0111111111
-0.009413-0.008157 0.004246 0.000000 0.000000 0.000000      111000
 0.001377 0.001849-0.003405-0.000733-0.000480 0.002513      111111
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000                                                   0
--------------------------   s.u. block   --------------------------------------
 0.006284 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Ca1                0.000000 0.000106 0.000075 0.000032
 0.000221 0.000231 0.000230 0.000138 0.000152 0.000138
 0.000145 0.000096 0.000049 0.000000 0.000000 0.000000
 0.000267 0.000258 0.000277 0.000205 0.000214 0.000206
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
O1                 0.000000 0.000472 0.000347 0.000153
 0.000950 0.000978 0.001055 0.000723 0.000793 0.000719
 0.000000
 0.000000 0.000000
 0.000000
O1'                0.000000 0.000484 0.000325 0.000154
 0.000988 0.000923 0.001011 0.000730 0.000786 0.000720
 0.000000
 0.000000 0.000000
 0.000000
O2                 0.000000 0.000360 0.000251 0.000111
 0.000747 0.000707 0.000730 0.000515 0.000582 0.000508
 0.000000
 0.000000 0.000000
 0.000682 0.000457 0.000214 0.000000 0.000000 0.000000
 0.001357 0.001367 0.001361 0.001044 0.001100 0.001022
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
O3                 0.000000 0.000526 0.000319 0.000161
 0.001075 0.000952 0.001031 0.000772 0.000836 0.000751
 0.000000
 0.000000 0.000000
 0.000000
B1                 0.000000 0.000620 0.000410 0.000198
 0.001010 0.001124 0.001070 0.000777 0.000826 0.000805
 0.000652 0.000445 0.000217 0.000000 0.000000 0.000000
 0.001230 0.001223 0.001227 0.000928 0.000981 0.000976
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
#--------------------------------------------------------------------------------
;
_jana_m50_file
;
Version Jana2020
title
cell 3.6124 5.1861 11.5194 90 92.945 90
esdcell 0.0003 0.0003 0.0008 0 0.006 0
ndim 4 ncomp 1
qi 0.5 0 0
qr 0 0 0
spgroup P21/c(a0g)00 14 22
lattice P
symmetry x1 x2 x3 x4
symmetry -x1 x2+1/2 -x3+1/2 -x4
symmetry -x1 -x2 -x3 -x4
symmetry x1 -x2+1/2 x3+1/2 x4
unitsnumb 2
atlist Ca2 B2 O5
formtab -62
atom Ca atradius 1.97 color 90150189
atom B atradius 0.81 color 31162015
atom O atradius 0.74 color 254003000
commen 2 1 1
tzero 0
roundmethod 1 autrefkeys 1
end
*******************************************************************************
contour
  x4lim 0 2 0.02
  atdewolff 111  Ca1
  drawatom B1 255 2
  plane Plane#1
    pntplane 1 O3
    pntplane 2 1 0 0
    pntplane 2 0 1 0
    dltplane 0.05
    scpplane 2 2 0
    shfplane 1 1 0
  endplane
end contour
dist
  angles 1 each 1 ttables 1 expdmax 45
  selfirst Ca1 B1
  selsecnd O1 O1' O2 O3
  bondval Ca O 1.967 0.37
end dist
fourier
  orient 3412 step 0.02
  x4lim 0 2 0.02
  center B1
  scope 0 0 2
end fourier
refine
  fsquare 0 wilsonmod 0
  fixed value 0 ycos1[Ca1]
  fixed value 0 u11cos1[Ca1]
  fixed value 0 u22cos1[Ca1]
  fixed value 0 u33cos1[Ca1]
  fixed value 0 u12cos1[Ca1]
  fixed value 0 u13cos1[Ca1]
  fixed value 0 u23cos1[Ca1]
  fixed value 0 xort2[O2]
  fixed value 0 yort2[O2]
  fixed value 0 zort2[O2]
  fixed value 0 ycos1[B1]
  fixed value 0 zcos1[B1]
  fixed value 0 xcos1[Ca1]
  fixed value 0 zcos1[Ca1]
  fixed value 0 xcos1[B1]
  fixed value 0 u22ort2[o2]
  fixed value 0 u33ort2[o2]
  fixed value 0 u12ort2[o2]
  fixed value 0 u13ort2[o2]
  fixed value 0 u23ort2[o2]
  fixed value 0 u11ort2[o2]
  fixed value 0 u11cos1[B1]
  fixed value 0 u33cos1[B1]
  fixed value 0 u12cos1[B1]
  fixed value 0 u13cos1[B1]
  fixed value 0 u23cos1[B1]
  fixed value 0 u22cos1[B1]
end refine
mod2d
end mod2d
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+0.5,-z+0.5
3 -x,-y,-z
4 x,-y+0.5,z+0.5
loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x1,x2+1/2,-x3+1/2,-x4
3 -x1,-x2,-x3,-x4
4 x1,-x2+1/2,x3+1/2,x4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.75829(11) -0.41713(8) 0.14859(3) Uani 0.00850(13) 4 1 d . . .
O1 O 0.7832(5) 0.8065(3) 0.35812(15) Uani 0.0106(6) 4 0.5 d . . .
O1' O 0.7122(5) 0.8215(3) 0.42915(15) Uani 0.0101(6) 4 0.5 d . . .
O2 O 0.7622(4) 0.3878(3) 0.33399(11) Uani 0.0107(4) 4 1 d . . .
O3 O 0.4549(5) 0.0923(3) -0.01560(16) Uani 0.0127(6) 4 0.5 d . . .
B1 B 0.6818(6) 0.5696(4) 0.4075(2) Uani 0.0086(6) 4 1 d . . .
loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Ca1 x 1 0 0.00781(15)
Ca1 y 1 0 -0.02598(10)
Ca1 z 1 0 -0.02252(5)
B1 x 1 0 -0.0094(7)
B1 y 1 0 -0.0082(4)
B1 z 1 0 0.0042(2)
loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
? ? ? ? ? ?
loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_fourier_wave_vector_q1_coeff
1 1
loop_
_atom_site_occ_Fourier_atom_site_label
_atom_site_occ_Fourier_wave_vector_seq_id
_atom_site_occ_Fourier_param_cos
_atom_site_occ_Fourier_param_sin
? ? ? ?
loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
O1 0.79 0.5
O1' 0.29 0.5
O2 0.63 1
O3 1.2 0.5
loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
Ca1 U11 1 0 -0.0001(3)
Ca1 U22 1 0 0.0008(3)
Ca1 U33 1 0 -0.0006(3)
Ca1 U12 1 0 0.0001(2)
Ca1 U13 1 0 0.0008(2)
Ca1 U23 1 0 0.0003(2)
B1 U11 1 0 0.0014(12)
B1 U22 1 0 0.0018(12)
B1 U33 1 0 -0.0034(12)
B1 U12 1 0 -0.0007(9)
B1 U13 1 0 -0.0005(10)
B1 U23 1 0 0.0025(10)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B 0.0013 0.0007 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.500000 0.000000 0.000000
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_ssg_symmetry_1
_geom_angle_site_ssg_symmetry_2
_geom_angle_site_ssg_symmetry_3
_geom_angle
_geom_angle_min
_geom_angle_max
_geom_angle_publ_flag
O1 Ca1 O1 1_5455 . 2_7355 112.93(6) 112.93(6) 112.93(6) ?
O1 Ca1 O1' 1_5455 . 2_6355 130.90(6) 130.90(6) 130.90(6) ?
O1 Ca1 O2 1_5455 . 1_5455 57.55(8) 57.55(8) 57.55(8) ?
O1 Ca1 O2 1_5455 . 2_6455 71.74(7) 71.74(7) 71.74(7) ?
O1 Ca1 O2 1_5455 . 2_7455 77.97(8) 77.97(8) 77.97(8) ?
O1 Ca1 O3 1_5455 . 3_6555 110.59(6) 110.59(6) 110.59(6) ?
O1 Ca1 O1' 2_6355 . 2_7355 112.39(6) 112.39(6) 112.39(6) ?
O1 Ca1 O1' 2_6355 . 4_5545 98.91(6) 98.91(6) 98.91(6) ?
O1 Ca1 O2 2_6355 . 1_5455 78.93(8) 78.93(8) 78.93(8) ?
O1 Ca1 O2 2_6355 . 2_6455 75.16(8) 75.16(8) 75.16(8) ?
O1 Ca1 O2 2_6355 . 2_7455 158.18(8) 158.18(8) 158.18(8) ?
O1 Ca1 O3 2_6355 . 1_5455 47.13(6) 47.13(6) 47.13(6) ?
O1 Ca1 O1' 2_7355 . 2_6355 92.68(6) 92.68(6) 92.68(6) ?
O1 Ca1 O2 2_7355 . 1_5455 80.07(8) 80.07(8) 80.07(8) ?
O1 Ca1 O2 2_7355 . 2_6455 174.99(8) 174.99(8) 174.99(8) ?
O1 Ca1 O2 2_7355 . 2_7455 75.97(8) 75.97(8) 75.97(8) ?
O1 Ca1 O3 2_7355 . 3_6555 124.04(7) 124.04(7) 124.04(7) ?
O1' Ca1 O2 2_6355 . 1_5455 89.22(8) 89.22(8) 89.22(8) ?
O1' Ca1 O2 2_6355 . 2_6455 82.66(7) 82.66(7) 82.66(7) ?
O1' Ca1 O2 2_6355 . 2_7455 150.84(8) 150.84(8) 150.84(8) ?
O1' Ca1 O3 2_6355 . 3_6555 84.10(6) 84.10(6) 84.10(6) ?
O1' Ca1 O1' 2_7355 . 4_5545 82.02(6) 82.02(6) 82.02(6) ?
O1' Ca1 O2 2_7355 . 1_5455 94.93(8) 94.93(8) 94.93(8) ?
O1' Ca1 O2 2_7355 . 2_6455 167.01(8) 167.01(8) 167.01(8) ?
O1' Ca1 O2 2_7355 . 2_7455 87.98(8) 87.98(8) 87.98(8) ?
O1' Ca1 O3 2_7355 . 1_5455 72.17(5) 72.17(5) 72.17(5) ?
O1' Ca1 O2 4_5545 . 1_5455 175.33(8) 175.33(8) 175.33(8) ?
O1' Ca1 O2 4_5545 . 2_6455 86.41(8) 86.41(8) 86.41(8) ?
O1' Ca1 O2 4_5545 . 2_7455 91.36(8) 91.36(8) 91.36(8) ?
O1' Ca1 O3 4_5545 . 1_5455 69.83(5) 69.83(5) 69.83(5) ?
O2 Ca1 O2 1_5455 . 2_6455 99.30(8) 96.97(8) 101.62(7) ?
O2 Ca1 O2 1_5455 . 2_7455 103.25(8) 92.07(8) 114.43(8) ?
O2 Ca1 O3 1_5455 . 1_5455 105.91(6) 105.91(6) 105.91(6) ?
O2 Ca1 O3 1_5455 . 3_6555 155.15(6) 155.15(6) 155.15(6) ?
O2 Ca1 O2 2_6455 . 2_7455 96.86(8) 86.41(8) 107.31(8) ?
O2 Ca1 O3 2_6455 . 1_5455 109.27(6) 109.27(6) 109.27(6) ?
O2 Ca1 O3 2_6455 . 3_6555 53.83(6) 53.83(6) 53.83(6) ?
O2 Ca1 O3 2_7455 . 1_5455 154.00(6) 154.00(6) 154.00(6) ?
O2 Ca1 O3 2_7455 . 3_6555 80.56(6) 80.56(6) 80.56(6) ?
O1 B1 O2 . . . 121.9(3) 121.9(3) 121.9(3) ?
O1 B1 O3 . . 2_6555 114.4(2) 114.4(2) 114.4(2) ?
O1' B1 O2 . . . 127.4(3) 127.4(3) 127.4(3) ?
O1' B1 O3 . . 4_5555 121.1(2) 121.1(2) 121.1(2) ?
O2 B1 O3 . . 2_6555 123.5(2) 123.5(2) 123.5(2) ?
O2 B1 O3 . . 4_5555 111.5(2) 111.5(2) 111.5(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_ssg_symmetry_1
_geom_bond_site_ssg_symmetry_2
_geom_bond_distance
_geom_bond_distance_min
_geom_bond_distance_max
_geom_bond_publ_flag
Ca1 O1 . 1_5455 2.4739(18) 2.4739(18) 2.4739(18) ?
Ca1 O1 . 2_6355 2.394(3) 2.394(3) 2.394(3) ?
Ca1 O1 . 2_7355 2.291(3) 2.291(3) 2.291(3) ?
Ca1 O1' . 2_6355 2.427(2) 2.427(2) 2.427(2) ?
Ca1 O1' . 2_7355 2.415(3) 2.415(3) 2.415(3) ?
Ca1 O1' . 4_5545 2.4197(18) 2.4197(18) 2.4197(18) ?
Ca1 O2 . 1_5455 2.3850(18) 2.3349(18) 2.4351(18) ?
Ca1 O2 . 2_6455 2.474(3) 2.297(3) 2.651(3) ?
Ca1 O2 . 2_7455 2.389(3) 2.359(3) 2.419(3) ?
Ca1 O3 . 1_5455 3.1607(19) 3.1607(19) 3.1607(19) ?
Ca1 O3 . 3_6555 2.4273(18) 2.4273(18) 2.4273(18) ?
B1 O1 . . 1.354(3) 1.354(3) 1.354(3) ?
B1 O1' . . 1.364(3) 1.364(3) 1.364(3) ?
B1 O2 . . 1.354(3) 1.350(3) 1.357(3) ?
B1 O3 . 2_6555 1.416(3) 1.416(3) 1.416(3) ?
B1 O3 . 4_5555 1.434(3) 1.434(3) 1.434(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_ssg_symmetry_1
_geom_torsion_site_ssg_symmetry_2
_geom_torsion_site_ssg_symmetry_3
_geom_torsion_site_ssg_symmetry_4
_geom_torsion_av
_geom_torsion_min
_geom_torsion_max
? ? ? ? ? ? ? ? ? ? ?
loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?
loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_c_label
_jana_atom_site_adp_c_type_symbol
_jana_atom_site_adp_c_111
_jana_atom_site_adp_c_112
_jana_atom_site_adp_c_113
_jana_atom_site_adp_c_122
_jana_atom_site_adp_c_123
_jana_atom_site_adp_c_133
_jana_atom_site_adp_c_222
_jana_atom_site_adp_c_223
_jana_atom_site_adp_c_233
_jana_atom_site_adp_c_333
? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_d_label
_jana_atom_site_adp_d_type_symbol
_jana_atom_site_adp_d_1111
_jana_atom_site_adp_d_1112
_jana_atom_site_adp_d_1113
_jana_atom_site_adp_d_1122
_jana_atom_site_adp_d_1123
_jana_atom_site_adp_d_1133
_jana_atom_site_adp_d_1222
_jana_atom_site_adp_d_1223
_jana_atom_site_adp_d_1233
_jana_atom_site_adp_d_1333
_jana_atom_site_adp_d_2222
_jana_atom_site_adp_d_2223
_jana_atom_site_adp_d_2233
_jana_atom_site_adp_d_2333
_jana_atom_site_adp_d_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_e_label
_jana_atom_site_adp_e_type_symbol
_jana_atom_site_adp_e_11111
_jana_atom_site_adp_e_11112
_jana_atom_site_adp_e_11113
_jana_atom_site_adp_e_11122
_jana_atom_site_adp_e_11123
_jana_atom_site_adp_e_11133
_jana_atom_site_adp_e_11222
_jana_atom_site_adp_e_11223
_jana_atom_site_adp_e_11233
_jana_atom_site_adp_e_11333
_jana_atom_site_adp_e_12222
_jana_atom_site_adp_e_12223
_jana_atom_site_adp_e_12233
_jana_atom_site_adp_e_12333
_jana_atom_site_adp_e_13333
_jana_atom_site_adp_e_22222
_jana_atom_site_adp_e_22223
_jana_atom_site_adp_e_22233
_jana_atom_site_adp_e_22333
_jana_atom_site_adp_e_23333
_jana_atom_site_adp_e_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_adp_f_label
_jana_atom_site_adp_f_type_symbol
_jana_atom_site_adp_f_111111
_jana_atom_site_adp_f_111112
_jana_atom_site_adp_f_111113
_jana_atom_site_adp_f_111122
_jana_atom_site_adp_f_111123
_jana_atom_site_adp_f_111133
_jana_atom_site_adp_f_111222
_jana_atom_site_adp_f_111223
_jana_atom_site_adp_f_111233
_jana_atom_site_adp_f_111333
_jana_atom_site_adp_f_112222
_jana_atom_site_adp_f_112223
_jana_atom_site_adp_f_112233
_jana_atom_site_adp_f_112333
_jana_atom_site_adp_f_113333
_jana_atom_site_adp_f_122222
_jana_atom_site_adp_f_122223
_jana_atom_site_adp_f_122233
_jana_atom_site_adp_f_122333
_jana_atom_site_adp_f_123333
_jana_atom_site_adp_f_133333
_jana_atom_site_adp_f_222222
_jana_atom_site_adp_f_222223
_jana_atom_site_adp_f_222233
_jana_atom_site_adp_f_222333
_jana_atom_site_adp_f_223333
_jana_atom_site_adp_f_233333
_jana_atom_site_adp_f_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
loop_
_jana_atom_site_crenel_ortho_func_id
_jana_atom_site_crenel_ortho_func_c
_jana_atom_site_crenel_ortho_func_w
_jana_atom_site_crenel_ortho_func_eps
? ? ? ?
loop_
_jana_atom_site_occ_fourier_absolute_site_label
_jana_atom_site_occ_fourier_absolute
? ?
loop_
_jana_atom_site_occ_legendre_atom_site_label
_jana_atom_site_occ_legendre_param_order
_jana_atom_site_occ_legendre_param_coeff
? ? ?
loop_
_jana_atom_site_occ_xharm_atom_site_label
_jana_atom_site_occ_xharm_param_order
_jana_atom_site_occ_xharm_param_coeff
? ? ?
loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
? ? ? ?
loop_
_jana_atom_site_displace_legendre_atom_site_label
_jana_atom_site_displace_legendre_axis
_jana_atom_site_displace_legendre_param_order
_jana_atom_site_displace_legendre_param_coeff
O2 x 1 -0.1097(7)
O2 y 1 -0.0655(5)
O2 z 1 0.0177(2)
O2 x 2 0
O2 y 2 0
O2 z 2 0
loop_
_jana_atom_site_displace_xharm_site_label
_jana_atom_site_displace_xharm_axis
_jana_atom_site_displace_xharm_param_order
_jana_atom_site_displace_xharm_param_coeff
? ? ? ?
loop_
_jana_atom_site_displace_crenel_ortho_atom_site_label
_jana_atom_site_displace_crenel_ortho_axis
_jana_atom_site_displace_crenel_ortho_id
_jana_atom_site_displace_crenel_ortho_param_order
_jana_atom_site_displace_crenel_ortho_param_coeff
? ? ? ? ?
loop_
_jana_atom_site_u_legendre_atom_site_label
_jana_atom_site_u_legendre_tens_elem
_jana_atom_site_u_legendre_param_order
_jana_atom_site_u_legendre_param_coeff
O2 U11 1 -0.0059(14)
O2 U22 1 -0.0047(14)
O2 U33 1 0.0036(14)
O2 U12 1 -0.0051(10)
O2 U13 1 -0.0006(11)
O2 U23 1 -0.0002(10)
O2 U11 2 0
O2 U22 2 0
O2 U33 2 0
O2 U12 2 0
O2 U13 2 0
O2 U23 2 0
loop_
_jana_atom_site_u_xharm_atom_site_label
_jana_atom_site_u_xharm_tens_elem
_jana_atom_site_u_xharm_param_order
_jana_atom_site_u_xharm_param_coeff
? ? ? ?
loop_
_jana_atom_site_u_crenel_ortho_atom_site_label
_jana_atom_site_u_crenel_ortho_tens_elem
_jana_atom_site_u_crenel_ortho_id
_jana_atom_site_u_crenel_ortho_param_order
_jana_atom_site_u_crenel_ortho_param_coeff
? ? ? ? ?
loop_
_jana_atom_site_adp_c_fourier_atom_site_label
_jana_atom_site_adp_c_fourier_tens_elem
_jana_atom_site_adp_c_fourier_wave_vector_seq_id
_jana_atom_site_adp_c_fourier_param_cos
_jana_atom_site_adp_c_fourier_param_sin
? ? ? ? ?
loop_
_jana_atom_site_adp_d_fourier_atom_site_label
_jana_atom_site_adp_d_fourier_tens_elem
_jana_atom_site_adp_d_fourier_wave_vector_seq_id
_jana_atom_site_adp_d_fourier_param_cos
_jana_atom_site_adp_d_fourier_param_sin
? ? ? ? ?
loop_
_jana_atom_site_adp_e_fourier_atom_site_label
_jana_atom_site_adp_e_fourier_tens_elem
_jana_atom_site_adp_e_fourier_wave_vector_seq_id
_jana_atom_site_adp_e_fourier_param_cos
_jana_atom_site_adp_e_fourier_param_sin
? ? ? ? ?
loop_
_jana_atom_site_adp_f_fourier_atom_site_label
_jana_atom_site_adp_f_fourier_tens_elem
_jana_atom_site_adp_f_fourier_wave_vector_seq_id
_jana_atom_site_adp_f_fourier_param_cos
_jana_atom_site_adp_f_fourier_param_sin
? ? ? ? ?
