Novel antimony phosphates with enlarged birefringence induced by lone pair cations.
Hu, Mei; Wang, Jialong; Tuerhong, Nuerbiye; Zhang, Zhiyuan; Jing, Qun; Chen, Zhaohui; Yang, Yonglei; Lee, Ming-Hsien; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3377–3385; doi:10.1039/d3dt03833e

data_7715034
_publ_section_title
;
 Novel antimony phosphates with enlarged birefringence induced by lone
 pair cations.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3377
_journal_page_last               3385
_journal_paper_doi               10.1039/d3dt03833e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Cs2 O13 P3 Sb3'
_chemical_formula_sum            'Cs2 O13 P3 Sb3'
_chemical_formula_weight         931.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-20
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2024-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                98.7480(10)
_cell_angle_beta                 104.7060(10)
_cell_angle_gamma                109.2790(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2896(2)
_cell_length_b                   9.6583(3)
_cell_length_c                   11.5880(3)
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.31
_cell_volume                     719.58(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16977
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.537
_diffrn_reflns_theta_min         1.881
_exptl_absorpt_coefficient_mu    10.971
_exptl_absorpt_correction_T_max  0.3525
_exptl_absorpt_correction_T_min  0.2531
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.7180.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    4.301
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             824
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0123P)^2^+1.7468P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2919
_reflns_number_total             3290
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03833e2.cif
_cod_data_source_block           222
_cod_depositor_comments
'Adding full bibliography for 7715034--7715035.cif.'
_cod_database_code               7715034
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'