#------------------------------------------------------------------------------
#$Date: 2021-04-22 12:51:36 +0300 (Thu, 22 Apr 2021) $
#$Revision: 264407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/20/1562004.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_1562004
loop_
_publ_author_name
'Zhang, Su-Yun'
'Guo, Wen-Bin'
'Yang, Ming'
'Tang, Ying-Ying'
'Wang, Nan-Nan'
'Huang, Rong-Rong'
'Cui, Mei-Yan'
'He, Zhang-Zhen'
_publ_section_title
;
 Synthesis, crystal structure and magnetic property of a new cobalt(II)
 vanadate
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              78
_journal_page_last               82
_journal_paper_doi               10.1016/j.jssc.2014.12.004
_journal_volume                  225
_journal_year                    2015
_chemical_formula_moiety         'H4 Co7 O19 V4'
_chemical_formula_sum            'Co7 H4 O19 V4'
_chemical_formula_weight         924.30
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_hydrogens   constr
_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            2
_cell_length_a                   12.917(2)
_cell_length_b                   12.917(2)
_cell_length_c                   5.0944(7)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.1537
_cell_volume                     736.12(19)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0987
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5518
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    10.186
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4530
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    4.170
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             874
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.181
_refine_diff_density_min         -1.071
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         627
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0466
_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/[σ²(Fo²)+(0.0520P)²+3.1271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                609
_reflns_number_total             627
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-78.CIF
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P63mc
_cod_original_formula_sum        'H4 Co7 O19 V4'
_cod_database_code               1562004
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'y, x, z+1/2'
'-x+y, y, z'
'-x, -x+y, z+1/2'
'-y, -x, z'
'x-y, -y, z+1/2'
'x, x-y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.0000 0.6545(9) 0.0346(8) Uani 1 6 d S . .
Co2 Co 0.42669(8) 0.35096(9) -0.17900(15) 0.0146(3) Uani 1 1 d . . .
V1 V 0.30120(16) 0.15060(8) 0.3506(4) 0.0136(4) Uani 1 2 d S . .
V2A V 0.6667 0.3333 -0.183(2) 0.0146(11) Uani 0.416(11) 6 d SP . .
V2B V 0.6667 0.3333 0.0968(12) 0.0146(11) Uani 0.58 6 d SP . .
O1 O 0.1501(8) 0.0750(4) 0.409(2) 0.0241(19) Uani 1 2 d S . .
O2 O 0.3419(5) 0.2779(5) 0.1654(11) 0.0155(12) Uani 1 1 d . . .
O3 O 0.4736(4) 0.5264(4) 0.0071(17) 0.0178(17) Uani 1 2 d S . .
O4 O 0.3887(7) 0.1944(4) -0.3674(15) 0.0173(17) Uani 1 2 d S . .
O5 O 0.5958(4) 0.4042(4) -0.033(2) 0.024(2) Uani 1 2 d S . .
O6 O 0.6667 0.3333 -0.540(7) 0.074(9) Uani 1 6 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
V V 0.3005 0.5294 '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
O1 Co1 O1 88.0(4) 5 .
O1 Co1 O1 88.0(4) 5 3
O1 Co1 O1 88.0(4) . 3
O1 Co1 O1 178.9(5) 5 2
O1 Co1 O1 92.7(2) . 2
O1 Co1 O1 92.7(2) 3 2
O1 Co1 O1 92.7(2) 5 6
O1 Co1 O1 92.7(2) . 6
O1 Co1 O1 178.9(5) 3 6
O1 Co1 O1 86.5(4) 2 6
O1 Co1 O1 92.7(2) 5 4
O1 Co1 O1 178.9(5) . 4
O1 Co1 O1 92.7(2) 3 4
O1 Co1 O1 86.5(4) 2 4
O1 Co1 O1 86.5(4) 6 4
O1 Co1 Co1 126.6(3) 5 2
O1 Co1 Co1 126.6(3) . 2
O1 Co1 Co1 126.6(3) 3 2
O1 Co1 Co1 52.3(3) 2 2
O1 Co1 Co1 52.3(3) 6 2
O1 Co1 Co1 52.3(3) 4 2
O1 Co1 Co1 53.4(3) 5 2_554
O1 Co1 Co1 53.4(3) . 2_554
O1 Co1 Co1 53.4(3) 3 2_554
O1 Co1 Co1 127.7(3) 2 2_554
O1 Co1 Co1 127.7(3) 6 2_554
O1 Co1 Co1 127.7(3) 4 2_554
Co1 Co1 Co1 180.000(2) 2 2_554
O2 Co2 O2 92.1(2) 7_554 .
O2 Co2 O4 90.5(3) 7_554 .
O2 Co2 O4 97.9(3) . .
O2 Co2 O5 166.1(2) 7_554 .
O2 Co2 O5 94.4(3) . .
O4 Co2 O5 100.7(3) . .
O2 Co2 O3 87.3(2) 7_554 4_664
O2 Co2 O3 164.2(3) . 4_664
O4 Co2 O3 97.8(3) . 4_664
O5 Co2 O3 83.1(3) . 4_664
O2 Co2 O3 89.6(3) 7_554 .
O2 Co2 O3 85.1(2) . .
O4 Co2 O3 177.0(3) . .
O5 Co2 O3 78.8(3) . .
O3 Co2 O3 79.14(16) 4_664 .
O2 Co2 Co2 120.17(16) 7_554 10_665
O2 Co2 Co2 120.08(16) . 10_665
O4 Co2 Co2 127.5(2) . 10_665
O5 Co2 Co2 46.17(18) . 10_665
O3 Co2 Co2 48.44(15) 4_664 10_665
O3 Co2 Co2 50.18(14) . 10_665
O1 V1 O2 110.7(3) . .
O1 V1 O2 110.7(3) . 12
O2 V1 O2 105.6(4) . 12
O1 V1 O4 114.3(5) . 1_556
O2 V1 O4 107.6(2) . 1_556
O2 V1 O4 107.6(2) 12 1_556
V2B V2A O5 64.2(4) . 5_665
V2B V2A O5 64.2(4) . 3_655
O5 V2A O5 102.5(5) 5_665 3_655
V2B V2A O5 64.2(4) . .
O5 V2A O5 102.5(5) 5_665 .
O5 V2A O5 102.5(5) 3_655 .
V2B V2A O6 180.000(6) . .
O5 V2A O6 115.8(4) 5_665 .
O5 V2A O6 115.8(4) 3_655 .
O5 V2A O6 115.8(4) . .
V2A V2B O5 67.4(4) . 3_655
V2A V2B O5 67.4(4) . 5_665
O5 V2B O5 106.1(4) 3_655 5_665
V2A V2B O5 67.4(4) . .
O5 V2B O5 106.1(4) 3_655 .
O5 V2B O5 106.1(4) 5_665 .
V2A V2B O6 180.000(10) . 1_556
O5 V2B O6 112.6(4) 3_655 1_556
O5 V2B O6 112.6(4) 5_665 1_556
O5 V2B O6 112.6(4) . 1_556
V1 O1 Co1 153.4(6) . .
V1 O1 Co1 132.3(6) . 2_554
Co1 O1 Co1 74.4(3) . 2_554
V1 O2 Co2 122.2(3) . 7
V1 O2 Co2 138.4(3) . .
Co2 O2 Co2 97.8(2) 7 .
Co2 O3 Co2 83.1(3) 4_665 7
Co2 O3 Co2 144.4(4) 4_665 .
Co2 O3 Co2 87.90(13) 7 .
Co2 O3 Co2 87.90(13) 4_665 10_665
Co2 O3 Co2 144.4(4) 7 10_665
Co2 O3 Co2 79.6(3) . 10_665
V1 O4 Co2 120.00(19) 1_554 .
V1 O4 Co2 120.00(19) 1_554 12
Co2 O4 Co2 118.9(4) . 12
V2B O5 V2A 48.4(4) . .
V2B O5 Co2 135.70(19) . .
V2A O5 Co2 114.0(4) . .
V2B O5 Co2 135.70(19) . 10_665
V2A O5 Co2 114.0(4) . 10_665
Co2 O5 Co2 87.7(4) . 10_665
V2A O6 V2B 180.000(1) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.093(10) 5
Co1 O1 2.093(10) .
Co1 O1 2.093(10) 3
Co1 O1 2.122(10) 2
Co1 O1 2.122(10) 6
Co1 O1 2.122(10) 4
Co1 Co1 2.547(6) 2
Co1 Co1 2.547(6) 2_554
Co2 O2 2.027(5) 7_554
Co2 O2 2.033(5) .
Co2 O4 2.064(4) .
Co2 O5 2.074(7) .
Co2 O3 2.165(7) 4_664
Co2 O3 2.243(7) .
Co2 Co2 2.872(2) 10_665
V1 O1 1.717(9) .
V1 O2 1.734(6) .
V1 O2 1.734(6) 12
V1 O4 1.739(8) 1_556
V2A V2B 1.425(13) .
V2A O5 1.759(11) 5_665
V2A O5 1.759(11) 3_655
V2A O5 1.759(11) .
V2A O6 1.82(4) .
V2B O5 1.716(9) 3_655
V2B O5 1.716(9) 5_665
V2B O5 1.716(9) .
V2B O6 1.85(4) 1_556
O1 Co1 2.122(10) 2_554
O2 Co2 2.027(5) 7
O3 Co2 2.165(7) 4_665
O3 Co2 2.165(7) 7
O3 Co2 2.243(7) 10_665
O4 V1 1.739(8) 1_554
O4 Co2 2.064(4) 12
O5 Co2 2.074(7) 10_665
O6 V2B 1.85(4) 1_554
