Variable dimensionality of the anion framework in four new borophosphates and fluoroborophosphates with short cutoff edges
Zhang, Ruonan; Guo, Siru; Wang, Xuping; Yang, Rong; Chen, Zhen; Zhang, Wenyao; Zhang, Fangfang; Guo, Zhiyong; Han, Shujuan; Yang, Zhihua; Dalton Transactions  (2022) –; doi:10.1039/D1DT04266A

data_7709395
_publ_section_title
;
 Variable dimensionality of the anion framework in four new borophosphates
 and fluoroborophosphates with short cutoff edges
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04266A
_journal_year                    2022
_chemical_formula_moiety         'B3 Cs3 O16 P4'
_chemical_formula_sum            'B3 Cs3 O16 P4'
_chemical_formula_weight         811.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_date             2021-11-10
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_audit_update_record
;
2021-12-17 deposited with the CCDC.	2022-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.283(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0515(8)
_cell_length_b                   15.3256(10)
_cell_length_c                   7.9289(5)
_cell_measurement_reflns_used    3636
_cell_measurement_temperature    302.0
_cell_measurement_theta_max      27.443
_cell_measurement_theta_min      2.658
_cell_volume                     1576.43(17)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON III C28 detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_number            2780
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.057
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.389
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction. 
  
Final HKLF 4 output contains 18846 reflections, Rint = 0.0571 
 (9170 with I > 3sig(I), Rint = 0.0464) 
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.417
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.216
_refine_ls_extinction_coef       0.00046(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2780
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0164P)^2^+27.3798P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2439
_reflns_number_total             2780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt04266a2.cif
_cod_data_source_block           qqq
_cod_database_code               7709395
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.531
_shelx_estimated_absorpt_t_min   0.459
_olex2_refinement_description    ' '
_shelx_res_checksum              34810
_olex2_submission_special_instructions 'No special instructions were received'