#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/00/4330033.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4330033
loop_
_publ_author_name
'Wei-Long Zhang'
'Zhang-Zhen He'
'Tian-Long Xia'
'Zhong-Zhen Luo'
'Hao Zhang'
'Chen-Sheng Lin'
'Wen-Dan Cheng'
_publ_section_title
;
 Syntheses and Magnetic Properties Study of Isostructural BiM2BP2O10 (M =
 Co, Ni) Containing a Quasi-1D Linear Chain Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8842
_journal_page_last               8847
_journal_paper_doi               10.1021/ic300758t
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'B Bi Co2 O10 P2 '
_chemical_formula_sum            'B Bi Co2 O10 P2'
_chemical_formula_weight         559.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.827(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0782(9)
_cell_length_b                   11.2889(10)
_cell_length_c                   6.4020(11)
_cell_measurement_reflns_used    1145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4856
_cell_measurement_theta_min      3.3428
_cell_volume                     349.39(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2683
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        none
_diffrn_standards_number         821
_exptl_absorpt_coefficient_mu    30.323
_exptl_absorpt_correction_T_max  0.5177
_exptl_absorpt_correction_T_min  0.2634
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    5.319
_exptl_crystal_description       Prism
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.263
_refine_ls_extinction_coef       0.016(5)
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         813
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0195
_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/[σ²(Fo²)+(0.0219P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0473
_reflns_number_gt                781
_reflns_number_total             813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300758t_si_003_1.cif
_cod_data_source_block           compd1
_cod_original_formula_sum        'B Bi Co2 O10 P2 '
_cod_database_code               4330033
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Bi1 Bi 0.74658(5) 0.2500 1.05891(5) 0.00419(11) Uani 1 2 d S
Co1 Co 0.35336(14) 0.10452(6) 1.33689(13) 0.00302(17) Uani 1 1 d .
P1 P 0.2036(3) 0.06422(12) 0.7858(2) 0.0025(3) Uani 1 1 d .
O1 O -0.0388(7) 0.1449(3) 0.6557(6) 0.0057(8) Uani 1 1 d U
O2 O 0.3548(7) 0.1257(3) 1.0049(6) 0.0043(8) Uani 1 1 d .
O3 O 0.0714(7) -0.0518(3) 0.8214(6) 0.0052(8) Uani 1 1 d .
O4 O 0.4068(7) 0.0475(3) 0.6538(6) 0.0045(8) Uani 1 1 d .
O5 O 0.1260(10) 0.2500 0.3808(9) 0.0025(10) Uani 1 2 d SU
O6 O -0.3493(10) 0.2500 0.3575(9) 0.0026(10) Uani 1 2 d SU
B1 B -0.0608(16) 0.2500 0.5138(14) 0.0012(16) Uani 1 2 d SU
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'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O6 Bi1 O5 63.95(18) 1_656 1_656
O6 Bi1 O2 73.52(14) 1_656 .
O5 Bi1 O2 123.61(13) 1_656 .
O6 Bi1 O2 73.52(14) 1_656 4_565
O5 Bi1 O2 123.61(13) 1_656 4_565
O2 Bi1 O2 72.53(17) . 4_565
O6 Bi1 O3 83.48(11) 1_656 2_657
O5 Bi1 O3 66.22(9) 1_656 2_657
O2 Bi1 O3 143.54(12) . 2_657
O2 Bi1 O3 74.04(12) 4_565 2_657
O6 Bi1 O3 83.48(11) 1_656 3_657
O5 Bi1 O3 66.22(9) 1_656 3_657
O2 Bi1 O3 74.04(12) . 3_657
O2 Bi1 O3 143.54(12) 4_565 3_657
O3 Bi1 O3 131.67(18) 2_657 3_657
O6 Bi1 B1 32.3(2) 1_656 1_656
O5 Bi1 B1 31.7(2) 1_656 1_656
O2 Bi1 B1 99.41(16) . 1_656
O2 Bi1 B1 99.41(16) 4_565 1_656
O3 Bi1 B1 72.17(10) 2_657 1_656
O3 Bi1 B1 72.17(10) 3_657 1_656
O4 Co1 O5 91.41(17) 1_556 1_556
O4 Co1 O4 79.43(16) 1_556 3_657
O5 Co1 O4 170.80(18) 1_556 3_657
O4 Co1 O2 166.06(14) 1_556 .
O5 Co1 O2 102.53(17) 1_556 .
O4 Co1 O2 86.63(14) 3_657 .
O4 Co1 O3 100.74(15) 1_556 3_557
O5 Co1 O3 76.42(16) 1_556 3_557
O4 Co1 O3 105.97(14) 3_657 3_557
O2 Co1 O3 82.64(14) . 3_557
O4 Co1 O6 106.93(17) 1_556 1_656
O5 Co1 O6 78.57(14) 1_556 1_656
O4 Co1 O6 103.11(14) 3_657 1_656
O2 Co1 O6 76.47(17) . 1_656
O3 Co1 O6 142.85(15) 3_557 1_656
O3 P1 O4 112.3(2) . .
O3 P1 O2 111.8(2) . .
O4 P1 O2 109.0(2) . .
O3 P1 O1 105.8(2) . .
O4 P1 O1 109.5(2) . .
O2 P1 O1 108.4(2) . .
B1 O1 P1 134.4(4) . .
P1 O2 Co1 134.5(2) . .
P1 O2 Bi1 124.1(2) . .
Co1 O2 Bi1 100.32(15) . .
P1 O3 Co1 126.1(2) . 3_557
P1 O3 Bi1 133.7(2) . 3_657
Co1 O3 Bi1 96.98(13) 3_557 3_657
P1 O4 Co1 126.5(2) . 1_554
P1 O4 Co1 124.7(2) . 3_657
Co1 O4 Co1 100.57(16) 1_554 3_657
B1 O5 Co1 124.63(17) . 4_564
B1 O5 Co1 124.63(17) . 1_554
Co1 O5 Co1 104.6(2) 4_564 1_554
B1 O5 Bi1 90.4(4) . 1_454
Co1 O5 Bi1 102.82(17) 4_564 1_454
Co1 O5 Bi1 102.82(17) 1_554 1_454
B1 O6 Bi1 98.9(4) . 1_454
B1 O6 Co1 123.4(2) . 1_454
Bi1 O6 Co1 106.80(18) 1_454 1_454
B1 O6 Co1 123.4(2) . 4_464
Bi1 O6 Co1 106.80(18) 1_454 4_464
Co1 O6 Co1 96.15(19) 1_454 4_464
O5 B1 O1 114.8(4) . 4_565
O5 B1 O1 114.8(4) . .
O1 B1 O1 106.8(6) 4_565 .
O5 B1 O6 106.7(6) . .
O1 B1 O6 106.5(4) 4_565 .
O1 B1 O6 106.5(4) . .
O5 B1 Bi1 58.0(4) . 1_454
O1 B1 Bi1 125.6(3) 4_565 1_454
O1 B1 Bi1 125.5(3) . 1_454
O6 B1 Bi1 48.8(3) . 1_454
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Bi1 O6 2.112(5) 1_656
Bi1 O5 2.351(5) 1_656
Bi1 O2 2.372(4) .
Bi1 O2 2.372(3) 4_565
Bi1 O3 2.452(4) 2_657
Bi1 O3 2.452(4) 3_657
Bi1 B1 2.774(9) 1_656
Co1 O4 2.066(4) 1_556
Co1 O5 2.076(3) 1_556
Co1 O4 2.095(4) 3_657
Co1 O2 2.141(4) .
Co1 O3 2.167(4) 3_557
Co1 O6 2.207(3) 1_656
P1 O3 1.520(4) .
P1 O4 1.532(4) .
P1 O2 1.543(4) .
P1 O1 1.553(4) .
O1 B1 1.478(6) .
O3 Co1 2.167(4) 3_557
O3 Bi1 2.452(4) 3_657
O4 Co1 2.066(4) 1_554
O4 Co1 2.095(4) 3_657
O5 B1 1.456(9) .
O5 Co1 2.076(3) 4_564
O5 Co1 2.076(3) 1_554
O5 Bi1 2.351(5) 1_454
O6 B1 1.500(10) .
O6 Bi1 2.112(5) 1_454
O6 Co1 2.207(3) 1_454
O6 Co1 2.207(3) 4_464
B1 O1 1.478(6) 4_565
B1 Bi1 2.774(9) 1_454
