Na2Cd7B8O20: a new noncentrosymmetric compound with special [B3O7] units
Zhou, Lin; Pan, Shilie; Dong, Xiaoyu; Yu, Hongwei; Wu, Hongping; Zhang, Fangfang; Zhou, Zhongxiang; CrystEngComm 15 (2013) 3412–; doi:10.1039/c3ce26587k

data_7210685
_publ_section_title
;
 Na2Cd7B8O20: a new noncentrosymmetric compound with special [B3O7] units
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3412
_journal_paper_doi               10.1039/c3ce26587k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'B8 Cd7 Na2 O20'
_chemical_formula_weight         1239.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   51.5597(7)
_cell_length_b                   58.6920(8)
_cell_length_c                   3.381
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.47
_cell_volume                     10231.4(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            41380
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    8.726
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_correction_T_min  0.4335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    4.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             13392
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.899
_refine_diff_density_min         -2.185
_refine_diff_density_rms         0.342
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.47(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     92
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0450P)^2^+1285.8696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                5196
_reflns_number_total             5788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce26587k.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7210685