#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:50:47 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704850.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_7704850
loop_
_publ_author_name
'Zhao, Dan'
'Xue, Yali'
'Zhang, Ruijuan'
'Fan, Yanping'
'Liu, Baozhong'
'Li, Yanan'
'Zhang, Shirui'
_publ_section_title
;
 Design, synthesis, crystal structure and luminescent properties
 introduced by Eu³⁺ of a new type of rare-earth borophosphate
 CsNa₂REE₂(BO₃)(PO₄)₂
 (REE = Y, Gd).
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10104
_journal_page_last               10113
_journal_paper_doi               10.1039/d0dt00389a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'B Cs Na2 O11 P2 Y2'
_chemical_formula_weight         605.46
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-09-01 deposited with the CCDC.	2020-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9491(6)
_cell_length_b                   14.9073(12)
_cell_length_c                   10.6201(9)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      3.60
_cell_volume                     1100.16(16)
_computing_cell_refinement       'Bruker Apex2'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_molecular_graphics    'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex 2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3636
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_min         3.234
_exptl_absorpt_coefficient_mu    14.178
_exptl_absorpt_correction_T_max  0.406
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.655
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.862
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       0.0037(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0223P)²+3.7746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                735
_reflns_number_total             766
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00389a2.cif
_cod_data_source_block           Y
_cod_depositor_comments
'Adding full bibliography for 7704850--7704852.cif.'
_cod_database_code               7704850
_publcif_datablock.id            {778ee695-36f8-4928-8164-edf2a2b734ac}
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.185
_shelx_estimated_absorpt_t_max   0.281
_publcif_funding_html
;
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y, z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'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_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.000000 0.01686(3) 0.250000 0.02577(15) Uani 1 4 d S T P . .
Na1 Na 0.2439(2) 0.25485(13) 0.250000 0.0182(4) Uani 1 2 d S T P . .
Y1 Y -0.500000 -0.11894(2) 0.46886(3) 0.00442(12) Uani 1 2 d S T P . .
B1 B -0.500000 0.0159(4) 0.750000 0.0069(11) Uani 1 4 d S T P . .
P1 P 0.000000 0.18277(6) 0.52342(9) 0.0057(2) Uani 1 2 d S T P . .
O1 O 0.000000 0.26486(18) 0.6127(3) 0.0094(5) Uani 1 2 d S T P . .
O2 O 0.000000 0.22414(18) 0.3912(3) 0.0105(6) Uani 1 2 d S T P . .
O3 O 0.1794(3) 0.12575(13) 0.5476(2) 0.0132(4) Uani 1 1 d . . . . .
O4 O -0.500000 -0.02435(17) 0.6341(3) 0.0097(6) Uani 1 2 d S T P . .
O5 O -0.500000 0.1091(2) 0.750000 0.0116(8) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 B1 O4 128.0(5) . 10_557 ?
O4 B1 O5 116.0(2) . . ?
O4 B1 O5 116.0(2) 10_557 . ?
O3 P1 O3 109.08(16) . 11 ?
O3 P1 O2 112.14(11) . . ?
O3 P1 O2 112.14(11) 11 . ?
O3 P1 O1 109.66(10) . . ?
O3 P1 O1 109.66(10) 11 . ?
O2 P1 O1 104.05(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O3 3.270(2) 2_554 ?
Cs1 O3 3.270(2) 12 ?
Cs1 O3 3.270(2) 3_556 ?
Cs1 O3 3.270(2) 9_556 ?
Cs1 O2 3.435(3) 10_556 ?
Cs1 O2 3.435(3) . ?
Cs1 O4 3.6877(10) 9_556 ?
Cs1 O4 3.6877(9) 2_454 ?
Cs1 O4 3.6877(10) 2_554 ?
Cs1 O4 3.6877(9) 9_456 ?
Na1 O2 2.309(2) . ?
Na1 O2 2.309(2) 10_556 ?
Na1 O1 2.319(2) 13_556 ?
Na1 O1 2.319(2) 6_554 ?
Na1 O5 2.643(3) 13_456 ?
Na1 O3 2.841(2) 13_556 ?
Na1 O3 2.841(2) 6_554 ?
Y1 O3 2.237(2) 3_456 ?
Y1 O3 2.237(2) 9_556 ?
Y1 O4 2.251(3) . ?
Y1 O1 2.309(3) 5_445 ?
Y1 O5 2.3290(5) 9_456 ?
Y1 O4 2.400(3) 9_456 ?
Y1 O2 2.480(3) 5_445 ?
B1 O4 1.369(4) . ?
B1 O4 1.369(4) 10_557 ?
B1 O5 1.390(7) . ?
P1 O3 1.531(2) . ?
P1 O3 1.531(2) 11 ?
P1 O2 1.534(3) . ?
P1 O1 1.548(3) . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
