#------------------------------------------------------------------------------
#$Date: 2024-12-24 05:00:08 +0200 (Tue, 24 Dec 2024) $
#$Revision: 296959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/35/1573529.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_1573529
loop_
_publ_author_name
'Tajiri, Hiroo'
'Kohara, Shinji'
'Kimura, Koji'
'Halubai, Sekhar'
'Morimoto, Haruto'
'Happo, Naohisa'
'Stellhorn, Jens R.'
'Onodera, Yohei'
'Qiao, Xvsheng'
'Urushihara, Daisuke'
'Hu, Peidong'
'Wakihara, Toru'
'Kinoshita, Toyohiko'
'Hayashi, Koichi'
_publ_section_title
;
 Diffractometer for element-specific analysis on local structures using a
 combination of X-ray fluorescence holography and anomalous X-ray
 scattering.
;
_journal_issue                   1
_journal_name_full               'Journal of synchrotron radiation'
_journal_page_first              125
_journal_page_last               132
_journal_paper_doi               10.1107/S1600577524011366
_journal_volume                  32
_journal_year                    2025
_chemical_formula_sum            'Al2 Ca H6 O13 Si3'
_chemical_formula_weight         392.3
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.8570(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.52520(10)
_cell_length_b                   18.9769(3)
_cell_length_c                   9.7779(2)
_cell_measurement_temperature    293
_cell_volume                     1145.79(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Bruker CCD'
_diffrn_radiation_monochromator  graphite
_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  0.0363
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66889
_diffrn_reflns_theta_full        45.3
_diffrn_reflns_theta_max         45.3
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    1.084
_exptl_crystal_density_diffrn    2.2744
_exptl_crystal_F_000             792
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details
'  2451 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       5000(300)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.95
_refine_ls_goodness_of_fit_ref   2.26
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    8
_refine_ls_number_parameters     190
_refine_ls_number_reflns         4918
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.0282
_refine_ls_shift/su_mean         0.0023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                4761
_reflns_number_total             4918
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ok5128.cif
_cod_data_source_block           I
_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/IUCr/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 
;
_cod_original_formula_sum        'Al2 Ca1 H6 O13 Si3'
_cod_database_code               1573529
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,-y,z+1/2
3 x+1/2,y+1/2,z
4 x+1/2,-y+1/2,z+1/2
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 0.10920(9) 0.393259(18) 0.44799(6) Uani 0.01279(9) 4 1 d . . .
Al1 Al 0.92202(10) 0.46661(3) 0.06623(7) Uani 0.00754(12) 4 1 d . . .
Al2 Al 0.33439(11) 0.21209(3) 0.40026(7) Uani 0.00771(12) 4 1 d . . .
Si1 Si 0.5 0.37938(2) 0 Uani 0.00788(11) 4 1 d . . .
Si2 Si 0.20879(10) 0.33259(2) 0.16895(6) Uani 0.00732(11) 4 1 d . . .
Si3 Si 0.52980(10) 0.08182(2) 0.29989(6) Uani 0.00746(11) 4 1 d . . .
O1 O 0.4952(2) 0.02117(7) 0.40923(14) Uani 0.0125(3) 4 1 d . . .
O2 O 0.4955(2) 0.04953(6) 0.14160(13) Uani 0.0101(3) 4 1 d . . .
O3 O 0.3623(2) 0.14568(7) 0.28522(15) Uani 0.0138(3) 4 1 d . . .
O4 O 0.1264(2) 0.18708(7) 0.46554(16) Uani 0.0138(4) 4 1 d . . .
O5 O 0.2731(2) 0.29604(7) 0.32592(14) Uani 0.0111(3) 4 1 d . . .
O6 O 0.0812(2) 0.28149(7) 0.03937(15) Uani 0.0135(3) 4 1 d . . .
O7 O 0.4325(2) 0.36014(7) 0.14335(14) Uani 0.0126(3) 4 1 d . . .
O8 O 0.0677(2) 0.40120(7) 0.18449(14) Uani 0.0120(3) 4 1 d . . .
O9 O 0.7804(2) 0.10844(7) 0.36576(15) Uani 0.0140(3) 4 1 d . . .
O10 O 0.6478(2) 0.44930(7) 0.03223(15) Uani 0.0133(3) 4 1 d . . .
O11 O 0.9674(3) 0.07623(10) 0.0598(3) Uani 0.0360(6) 4 1 d . . .
O12 O 0.7048(3) 0.19534(9) 0.12548(18) Uani 0.0276(5) 4 1 d . . .
O13 O 0.7826(3) 0.33045(12) 0.3917(2) Uani 0.0323(6) 4 1 d . . .
H1 H 1.078(4) 0.1030(14) 0.130(3) Uiso 0.0432 4 1 d . . .
H2 H 1.036(4) 0.0324(9) 0.052(4) Uiso 0.0432 4 1 d . . .
H3 H 0.662(5) 0.2433(5) 0.100(3) Uiso 0.0332 4 1 d . . .
H4 H 0.768(6) 0.1958(14) 0.2288(5) Uiso 0.0332 4 1 d . . .
H5 H 0.664(3) 0.3523(18) 0.319(3) Uiso 0.0388 4 1 d . . .
H6 H 0.722(5) 0.3161(19) 0.465(3) Uiso 0.0388 4 1 d . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al 0.0645 0.0514 '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'
H 0.0000 0.0000 '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'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
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_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ca1 Al1 . 2_465 3.2883(8) ?
Ca1 Si2 . . 3.2153(9) ?
Ca1 O11 . 4_455 2.3113(18) ?
Ca1 O12 . 4_455 2.3511(17) ?
Ca1 O13 . 1_455 2.3468(19) ?
Si1 O4 . 4_554 1.6015(15) ?
Si1 O7 . . 1.6404(15) ?
Si1 O9 . 4_454 1.6166(12) ?
Si1 O10 . . 1.6102(13) ?
Si2 O5 . . 1.6113(14) ?
Si2 O6 . . 1.5992(14) ?
Si2 O7 . . 1.6442(16) ?
Si2 O8 . . 1.6297(15) ?
Si3 O1 . . 1.6355(15) ?
Si3 O2 . . 1.6116(14) ?
Si3 O3 . . 1.6072(15) ?
Si3 O9 . . 1.6321(14) ?
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
O11 H1 O3 . . 1_655 0.96(2) 2.14(2) 3.092(2) 169(2) ?
O11 H2 O10 . . 3_545 0.96(2) 1.77(2) 2.732(2) 176(2) ?
O12 H3 O4 . . 4_554 0.960(13) 1.83(2) 2.678(2) 146(3) ?
O12 H4 O9 . . . 0.960(6) 2.12(2) 2.781(2) 125(2) ?
O13 H5 O7 . . . 0.96(2) 1.89(2) 2.801(2) 158(3) ?
O13 H6 O6 . . 4_555 0.96(3) 2.29(3) 3.090(3) 140(3) ?
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_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
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
H5 . O13 . H6 . 104.5 0.01
H3 . O12 . H4 . 104.5 0.01
H1 . O11 . H2 . 104.5 0.01
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
O13 . H5 . 0.96 0.001
O13 . H6 . 0.96 0.001
O12 . H3 . 0.96 0.001
O12 . H4 . 0.96 0.001
O11 . H1 . 0.96 0.001
O11 . H2 . 0.96 0.001
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
1 0.99(2) 1 0 0 0 1 0 0 0 1
2 0.01(2) -1 0 0 0 -1 0 0 0 -1
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
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?
