A new acentric borate-nitrate Cs<sub>3</sub>B<sub>8</sub>O<sub>13</sub>(NO<sub>3</sub>) with interpenetrating porous 3D covalent and ionic lattices.
Chen, Zilong; Wu, Chengfa; Zeng, Hao; Yu, Feng; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8676–8679; doi:10.1039/d1dt01275d

data_7707537
_publ_section_title
;
 A new acentric borate-nitrate
 Cs<sub>3</sub>B<sub>8</sub>O<sub>13</sub>(NO<sub>3</sub>) with
 interpenetrating porous 3D covalent and ionic lattices.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8676
_journal_page_last               8679
_journal_paper_doi               10.1039/d1dt01275d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'B8 Cs3 N O16'
_chemical_formula_weight         755.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-03-01 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.785(6)
_cell_length_b                   13.001(9)
_cell_length_c                   14.593(10)
_cell_measurement_reflns_used    934
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.51
_cell_measurement_theta_min      2.79
_cell_volume                     1667(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.0807
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9809
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.446
_diffrn_reflns_theta_min         2.792
_exptl_absorpt_coefficient_mu    6.607
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.010
_exptl_crystal_description       block
_exptl_crystal_F_000             1360
_refine_diff_density_max         1.158
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.219
_refine_ls_abs_structure_details
; 
 Flack x determined using 872 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       0.00079(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3559
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0274P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0943
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.897
_reflns_Friedel_fraction_max     0.871
_reflns_number_gt                2538
_reflns_number_total             3559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01275d2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7707537.cif.'
_cod_database_code               7707537
_shelxl_version_number           2013-2
_shelx_res_checksum              76928
_shelx_hkl_checksum              82335