Lead zinc borate, PbZn~2~(BO~3~)~2~
Chen, Xue-An; Zhao, Ying-Hua; Chang, Xin-An; Zhang, Li; Xue, Hai-Ping; Acta Crystallographica Section C 62 (2006) i11–i12; doi:10.1107/S0108270105040709

data_2014308
_publ_section_title
;
 Lead zinc borate, PbZn~2~(BO~3~)~2~
;
_journal_coeditor_code           BC1089
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i11
_journal_page_last               i12
_journal_paper_doi               10.1107/S0108270105040709
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Pb Zn2 (B O3)2'
_chemical_formula_moiety         'B2 O6 Pb Zn2'
_chemical_formula_sum            'B2 O6 Pb Zn2'
_chemical_formula_weight         455.55
_chemical_name_common            ' lead dizinc orthoborate'
_chemical_name_systematic
;
Lead zinc borate
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1709(8)
_cell_length_b                   4.9674(7)
_cell_length_c                   10.5987(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      20.22
_cell_volume                     588.13(10)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control Software'
_computing_data_collection
'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1994)'
_computing_data_reduction        'Rigaku/AFC Diffractometer Control Software'
_computing_molecular_graphics    'ATOMS (Dowty, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       2\q--\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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1522
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         3.65
_diffrn_standards_decay_%        1.58
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    36.610
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_correction_T_min  0.085
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.688
_refine_diff_density_min         -3.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0998P)^2^+0.0518P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1449
_reflns_number_gt                972
_reflns_number_total             1289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1089.cif
_cod_data_source_block           I
_cod_database_code               2014308
_cod_database_fobs_code          2014308