Efficient degradation of reactive brilliant red on the first open-framework borate-rich cadmium borophosphate
Feng, Yuquan; Lv, Linxia; Bi, Dongqin; Zhong, Zhiguo; Li, Jing; Yue, Zilong; Zeng, Zhaoge; Zhang, Shuhan; Meng, Zhaohui; CrystEngComm 24 (2022) 479–483; doi:10.1039/D1CE01449H

data_7244078
_publ_section_title
;
 Efficient degradation of reactive brilliant red on the first
 open-framework borate-rich cadmium borophosphate
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              479
_journal_page_last               483
_journal_paper_doi               10.1039/D1CE01449H
_journal_volume                  24
_journal_year                    2022
_chemical_formula_moiety         '0.5(B18 Cd6 H6 K2 Na10 O76 P12)'
_chemical_formula_sum            'B9 Cd3 H3 K Na5 O38 P6'
_chemical_formula_weight         1385.38
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-06-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-29 deposited with the CCDC.	2021-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.071(3)
_cell_length_b                   12.071(3)
_cell_length_c                   12.118(2)
_cell_measurement_reflns_used    2628
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      3.36
_cell_volume                     1529.1(6)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8754
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.95
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.737
_exptl_absorpt_correction_T_max  0.6843
_exptl_absorpt_correction_T_min  0.5596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.037
_refine_diff_density_min         -2.539
_refine_diff_density_rms         0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1113
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+172.6411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                1039
_reflns_number_total             1113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce01449h2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7244078.cif.'
_cod_original_cell_volume        1529.2(5)
_cod_database_code               7244078
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2. Restrained distances
 O7-H7
 0.83 with sigma of 0.02
 H7-O1_$1
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(B1) \\sim
Ueq, Uanis(B2) \\sim Ueq, Uanis(O1W) \\sim Ueq, Uanis(O2W) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Na2(0.16667) Na2'(0.16667)
;
_olex2_submission_special_instructions 'No special instructions were received'