Cd~1.17~Zn~0.83~B~2~O~5~, a new cadmium zinc diborate
Yuan, Xin; Wang, Ru-Ji; Shen, De-Zhong; Wang, Xiao-Qing; Shen, Guang-Qiu; Acta Crystallographica Section E 61 (2005) i196–i198; doi:10.1107/S1600536805024608

data_2206807
_publ_section_title
;
 Cd~1.17~Zn~0.83~B~2~O~5~, a new cadmium zinc diborate
;
_journal_coeditor_code           WM6073
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i196
_journal_page_last               i198
_journal_paper_doi               10.1107/S1600536805024608
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cd1.17 Zn0.83 B2 O5'
_chemical_formula_structural     'Cd1.171 Zn0.829 B2 O5'
_chemical_formula_sum            'B2 Cd1.171 O5 Zn0.829'
_chemical_formula_weight         287.46
_chemical_name_common            'cadmium zinc diborate'
_chemical_name_systematic
;
cadmium zinc diborate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   3.4147(4)
_cell_length_b                   6.5060(7)
_cell_length_c                   17.8263(19)
_cell_measurement_reflns_used    3098
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      2.29
_cell_volume                     396.03(8)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1997)'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART-APEX CCD'
_diffrn_measurement_method       \w
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2308
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.328
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.831
_refine_diff_density_min         -2.073
_refine_ls_abs_structure_details 'Flack (1983), 380 Friedel pairs'
_refine_ls_abs_structure_Flack   0.13(5)
_refine_ls_extinction_coef       0.040(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1101
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0118P)^2^+10.0237P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                1100
_reflns_number_total             1101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6073.cif
_cod_data_source_block           I
_cod_database_code               2206807
_cod_database_fobs_code          2206807