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_7219184
_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            'C28 H46 N14 Ni2 O14 V4'
_chemical_formula_weight         1123.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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                89.367(2)
_cell_angle_beta                 87.3580(10)
_cell_angle_gamma                87.4490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4022(8)
_cell_length_b                   13.4466(12)
_cell_length_c                   17.5161(15)
_cell_measurement_reflns_used    2863
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.758
_cell_measurement_theta_min      2.51
_cell_volume                     2209.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11303
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  0.8890
_exptl_absorpt_correction_T_min  0.5684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0240P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                4873
_reflns_number_total             7665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce02335h2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 7219184--7219186.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219184