Preparation, structure and characterization of a series of vanadates
Guo, Hai-Yang; Zhang, Ting-Ting; Lin, Po-Han; Xiao-Zhang, Xiao-Zhang; Cui, Xiao-Bing; Huo, Qi-Sheng; Xu, Ji-Qing; CrystEngComm 19 (2017) 265–; doi:10.1039/C6CE02205G

data_7227153
_publ_section_title
;
 Preparation, structure and characterization of a series of vanadates
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              265
_journal_paper_doi               10.1039/C6CE02205G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C54 H106 Cl N36 Ni3 O53 V15'
_chemical_formula_weight         3083.42
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-10-13 deposited with the CCDC.
2016-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_length_b                   14.989(2)
_cell_length_c                   28.467(6)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.07
_cell_volume                     5538.8(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
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_diffrn_reflns_number            51286
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.072
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2798
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             3104
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.959
_refine_diff_density_min         -0.946
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_R_factor_all          0.0815
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+9.4157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3243
_reflns_number_total             4331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce02205g2.cif
_cod_data_source_block           shelx_2
_cod_depositor_comments
'Adding full bibliography for 7227152--7227155.cif.'
_cod_original_cell_volume        5539.0(19)
_cod_database_code               7227153
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              9246