Na3Cd3B(PO4)4: A New Noncentrosymmetric Borophosphate with Zero-Dimensional Anion Units
Yunjing Shi; Shilie Pan; Xiaoyu Dong; Ying Wang; Min Zhang; Fangfang Zhang; Zhongxiang Zhou; Inorganic Chemistry 51 (2012) 10870–10875; doi:10.1021/ic301351k

data_4330644
_publ_section_title
;
 Na3Cd3B(PO4)4: A New Noncentrosymmetric Borophosphate with
 Zero-Dimensional Anion Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10870
_journal_page_last               10875
_journal_paper_doi               10.1021/ic301351k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'B Cd3 Na3 O16 P4'
_chemical_formula_weight         796.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_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            4
_cell_length_a                   13.685(3)
_cell_length_b                   5.3346(11)
_cell_length_c                   18.217(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1329.9(5)
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9685
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    5.430
_exptl_absorpt_correction_T_max  0.5619
_exptl_absorpt_correction_T_min  0.0845
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.980
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.553
_refine_diff_density_min         -1.869
_refine_diff_density_rms         0.235
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_coef       0.00081(16)
_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   1.108
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         3026
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+12.9845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2827
_reflns_number_total             3026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301351k_si_002.cif
_cod_data_source_block           x
_cod_database_code               4330644