Potassium zinc borate, KZnB~3~O~6~
Wu, Yang; Yao, Ji-Yong; Zhang, Jian-Xiu; Fu, Pei-Zhen; Wu, Yi-Cheng; Acta Crystallographica Section E 66 (2010) i45–; doi:10.1107/S1600536810015175

data_2225930
_publ_section_title
;
 Potassium zinc borate, KZnB~3~O~6~
;
_journal_coeditor_code           MG2092
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i45
_journal_paper_doi               10.1107/S1600536810015175
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K Zn B3 O6'
_chemical_formula_sum            'B3 K O6 Zn'
_chemical_formula_weight         232.90
_chemical_name_common            'potassium zinc triborate'
_chemical_name_systematic        'potassium zinc triborate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.12(3)
_cell_angle_beta                 72.02(3)
_cell_angle_gamma                68.99(3)
_cell_formula_units_Z            2
_cell_length_a                   6.7139(13)
_cell_length_b                   6.9301(14)
_cell_length_c                   7.0632(14)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.4972
_cell_measurement_theta_min      3.2850
_cell_volume                     269.37(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ATOMS (Dowty, 1998)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn 724+'
_diffrn_measurement_method       '\w 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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2707
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.290
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0198
_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^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                1118
_reflns_number_total             1223
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2092.cif
_cod_data_source_block           I
_cod_database_code               2225930
_cod_database_fobs_code          2225930