The β-modification of trizinc borate phosphate, Zn~3~(BO~3~)(PO~4~)
Zhang, Erpan; Zhao, Sangen; Zhang, Jianxiu; Fu, Peizhen; Yao, Jiyong; Acta Crystallographica Section E 67 (2011) i3–; doi:10.1107/S1600536810051871

data_2228901
_publ_section_title
;
 The \b-modification of trizinc borate phosphate, Zn~3~(BO~3~)(PO~4~)
;
_journal_coeditor_code           WM2419
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i3
_journal_paper_doi               10.1107/S1600536810051871
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Zn3 (B O3) (P O4)'
_chemical_formula_moiety         'B1 O7 P1 Zn3'
_chemical_formula_structural     'Zn3 (B O3)(P O4)'
_chemical_formula_sum            'B O7 P Zn3'
_chemical_formula_weight         349.89
_chemical_melting_point          1200
_chemical_name_systematic
;
trizinc borate phosphate
;
_space_group_IT_number           174
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6'
_symmetry_space_group_name_H-M   'P -6'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.4624(3)
_cell_length_b                   8.4624(3)
_cell_length_c                   13.0690(7)
_cell_measurement_reflns_used    2470
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      1.6
_cell_volume                     810.51(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10584
_diffrn_reflns_theta_full        28.63
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.491
_exptl_absorpt_correction_T_max  0.2214
_exptl_absorpt_correction_T_min  0.1334
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>NUMABS</i>; Rigaku, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.518
_refine_ls_abs_structure_details 'Flack (1983), 718 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_coef       0.0328(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0191
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0099P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0389
_refine_ls_wR_factor_ref         0.0394
_reflns_number_gt                1226
_reflns_number_total             1453
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2419.cif
_cod_data_source_block           I
_cod_original_cell_volume        810.51(4)
_cod_original_sg_symbol_Hall     '-P 6'
_cod_database_code               2228901
_cod_database_fobs_code          2228901