#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/89/2228901.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2228901
loop_
_publ_author_name
'Zhang, Erpan'
'Zhao, Sangen'
'Zhang, Jianxiu'
'Fu, Peizhen'
'Yao, Jiyong'
_publ_section_title
;
 The β-modification of trizinc borate phosphate, Zn₃(BO₃)(PO₄)
;
_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       ω
_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   '(NUMABS; 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0099P)²+0.0000P] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.67111(7) 0.98916(9) 0.88495(3) 0.01824(11) Uani d . 1 . .
Zn Zn2 0.66452(5) 0.67089(5) 0.74557(2) 0.01218(11) Uani d . 1 . .
Zn Zn3 0.99324(6) 0.64008(5) 0.38229(3) 0.00982(9) Uani d . 1 . .
B B1 1.0000 1.0000 0.8052(5) 0.0097(11) Uiso d S 1 . .
B B2 0.6667 0.3333 0.2820(5) 0.0110(12) Uani d S 1 . .
B B3 1.3333 0.6667 0.2751(4) 0.0088(11) Uani d S 1 . .
P P1 0.64705(15) 0.63672(14) 1.0000 0.0085(2) Uani d S 1 . .
P P2 0.68800(15) 0.70242(14) 0.5000 0.0083(2) Uani d S 1 . .
O O1 0.6018(3) 0.7921(4) 1.0000 0.0140(6) Uani d S 1 . .
O O2 0.5676(3) 0.5214(2) 0.90172(13) 0.0137(4) Uani d . 1 . .
O O3 0.8535(3) 0.7058(4) 1.0000 0.0146(7) Uani d S 1 . .
O O4 0.7144(2) 0.8140(2) 0.59811(13) 0.0116(4) Uani d . 1 . .
O O5 0.8298(4) 0.6407(4) 0.5000 0.0141(6) Uani d S 1 . .
O O6 0.4931(4) 0.5371(4) 0.5000 0.0135(6) Uani d S 1 . .
O O7 0.8121(2) 0.9147(2) 0.80352(13) 0.0116(4) Uani d . 1 . .
O O8 0.7773(3) 0.5217(2) 0.28461(17) 0.0123(5) Uani d . 1 . .
O O9 1.1480(2) 0.6008(2) 0.27238(16) 0.0124(4) Uani d . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O7 Zn1 O2 . 2_665 152.13(8) ?
O7 Zn1 O3 . 3_675 103.27(9) ?
O2 Zn1 O3 2_665 3_675 101.65(9) ?
O7 Zn1 O1 . . 96.22(8) ?
O2 Zn1 O1 2_665 . 100.50(9) ?
O3 Zn1 O1 3_675 . 79.32(8) ?
O7 Zn2 O9 . 5_656 124.56(7) ?
O7 Zn2 O8 . 4_556 119.80(8) ?
O9 Zn2 O8 5_656 4_556 115.29(7) ?
O7 Zn2 O4 . . 85.00(7) ?
O9 Zn2 O4 5_656 . 92.42(7) ?
O8 Zn2 O4 4_556 . 99.02(8) ?
O7 Zn2 O2 . . 95.72(7) ?
O9 Zn2 O2 5_656 . 79.41(8) ?
O8 Zn2 O2 4_556 . 88.80(8) ?
O4 Zn2 O2 . . 170.57(7) ?
O4 Zn3 O8 5_766 . 131.36(8) ?
O4 Zn3 O5 5_766 . 94.60(9) ?
O8 Zn3 O5 . . 91.76(8) ?
O4 Zn3 O6 5_766 3_665 103.14(9) ?
O8 Zn3 O6 . 3_665 125.21(9) ?
O5 Zn3 O6 . 3_665 76.73(8) ?
O4 Zn3 O9 5_766 . 91.86(7) ?
O8 Zn3 O9 . . 88.31(8) ?
O5 Zn3 O9 . . 171.33(10) ?
O6 Zn3 O9 3_665 . 96.17(8) ?
O7 B1 O7 3_675 . 119.976(16) ?
O7 B1 O7 3_675 2_765 119.976(16) ?
O7 B1 O7 . 2_765 119.976(16) ?
O8 B2 O8 3_665 . 119.94(3) ?
O8 B2 O8 3_665 2_655 119.94(3) ?
O8 B2 O8 . 2_655 119.94(3) ?
O9 B3 O9 . 3_775 119.93(2) ?
O9 B3 O9 . 2_755 119.93(2) ?
O9 B3 O9 3_775 2_755 119.93(2) ?
O3 P1 O1 . . 113.22(15) ?
O3 P1 O2 . . 106.96(10) ?
O1 P1 O2 . . 108.83(10) ?
O3 P1 O2 . 4_557 106.96(10) ?
O1 P1 O2 . 4_557 108.83(10) ?
O2 P1 O2 . 4_557 112.09(15) ?
O5 P2 O6 . . 110.90(15) ?
O5 P2 O4 . . 108.15(9) ?
O6 P2 O4 . . 108.54(9) ?
O5 P2 O4 . 4_556 108.15(9) ?
O6 P2 O4 . 4_556 108.54(9) ?
O4 P2 O4 . 4_556 112.59(15) ?
P1 O1 Zn1 . 4_557 125.99(8) ?
P1 O1 Zn1 . . 125.99(8) ?
Zn1 O1 Zn1 4_557 . 91.46(11) ?
P1 O2 Zn1 . 3_565 124.98(11) ?
P1 O2 Zn2 . . 117.49(10) ?
Zn1 O2 Zn2 3_565 . 107.41(8) ?
P1 O3 Zn1 . 5_767 128.42(8) ?
P1 O3 Zn1 . 2_765 128.42(8) ?
Zn1 O3 Zn1 5_767 2_765 92.36(11) ?
P2 O4 Zn3 . 6_676 126.50(11) ?
P2 O4 Zn2 . . 117.50(10) ?
Zn3 O4 Zn2 6_676 . 106.43(8) ?
P2 O5 Zn3 . 4_556 129.80(7) ?
P2 O5 Zn3 . . 129.80(7) ?
Zn3 O5 Zn3 4_556 . 95.98(11) ?
P2 O6 Zn3 . 2_655 127.95(8) ?
P2 O6 Zn3 . 5_656 127.95(8) ?
Zn3 O6 Zn3 2_655 5_656 95.71(11) ?
B1 O7 Zn1 . . 124.1(2) ?
B1 O7 Zn2 . . 121.32(16) ?
Zn1 O7 Zn2 . . 112.75(9) ?
B2 O8 Zn2 . 4_556 117.88(13) ?
B2 O8 Zn3 . . 120.3(2) ?
Zn2 O8 Zn3 4_556 . 114.50(9) ?
B3 O9 Zn2 . 6_666 112.75(11) ?
B3 O9 Zn3 . . 126.7(2) ?
Zn2 O9 Zn3 6_666 . 101.09(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O7 . 1.9248(17) y
Zn1 O2 2_665 1.9293(19) y
Zn1 O3 3_675 2.084(2) y
Zn1 O1 . 2.100(2) y
Zn1 Zn1 4_557 3.0071(9) ?
Zn2 O7 . 1.9529(17) y
Zn2 O9 5_656 1.9604(18) y
Zn2 O8 4_556 1.9656(17) y
Zn2 O4 . 2.2019(18) y
Zn2 O2 . 2.3238(18) y
Zn2 Zn3 5_656 3.1202(5) ?
Zn3 O4 5_766 1.9958(18) y
Zn3 O8 . 2.035(2) y
Zn3 O5 . 2.0704(18) y
Zn3 O6 3_665 2.0748(18) y
Zn3 O9 . 2.079(2) y
Zn3 Zn3 4_556 3.0766(7) ?
Zn3 Zn2 6_666 3.1202(5) ?
B1 O7 3_675 1.3792(18) ?
B1 O7 . 1.3792(18) y
B1 O7 2_765 1.3792(18) ?
B2 O8 3_665 1.3880(18) ?
B2 O8 . 1.3880(18) y
B2 O8 2_655 1.3880(18) ?
B3 O9 . 1.3775(17) y
B3 O9 3_775 1.3775(17) ?
B3 O9 2_755 1.3775(17) ?
P1 O3 . 1.541(3) y
P1 O1 . 1.542(3) y
P1 O2 . 1.5484(18) y
P1 O2 4_557 1.5484(18) ?
P2 O5 . 1.529(3) y
P2 O6 . 1.540(3) y
P2 O4 . 1.5412(18) y
P2 O4 4_556 1.5412(18) ?
