Synthesis, structure and characterization of three different dimension inorganic‒organic hybrid vanadates: [Co2(mIM)5(H2O)2]V4O12, [Ni2(mIM)7(H2O)]V4O12·H2O and [Cd(eIM)2(H2O)]V2O6
Wu, Shujun; Yang, Xinhang; Hu, Jufang; Ma, Hongwei; Lin, Zhengguo; Hu, Changwen; CrystEngComm 17 (2015) 1625–; doi:10.1039/C4CE02335H

data_7219185
_publ_section_title
;
 Synthesis, structure and characterization of three different dimension
 inorganic--organic hybrid vanadates: [Co2(mIM)5(H2O)2]V4O12,
 [Ni2(mIM)7(H2O)]V4O12&#x00B7;H2O and [Cd(eIM)2(H2O)]V2O6
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1625
_journal_paper_doi               10.1039/C4CE02335H
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C20 H34 Co2 N10 O14 V4'
_chemical_formula_weight         960.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc12pf6d
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-22 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4770(11)
_cell_length_b                   17.8350(16)
_cell_length_c                   17.8350(16)
_cell_measurement_temperature    298(2)
_cell_volume                     3650.7(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1323
_diffrn_reflns_av_sigmaI/netI    0.1674
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17748
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.942
_exptl_absorpt_correction_T_max  0.8004
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.172
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6412
_refine_ls_number_restraints     810
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.0843
_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/[\s^2^(Fo^2^)+(0.0955P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1929
_refine_ls_wR_factor_ref         0.2213
_reflns_number_gt                3332
_reflns_number_total             6412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02335h2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7219184--7219186.cif.'
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7219185