Electronic effects of para substituents of 2-hydroxybenzaldehyde co-ligands in a family of hydrazonato-oxidovanadium(v) complexes
Patra, Debashis; Biswas, Nirmalendu; Mondal, Bipul; Mitra, Partha; Drew, Michael G. B.; Ghosh, Tapas; RSC Advances 4 (2014) 22022–; doi:10.1039/c4ra00139g

data_7235447
_publ_section_title
;
 Electronic effects of para substituents of 2-hydroxybenzaldehyde
 co-ligands in a family of hydrazonato-oxidovanadium(v) complexes
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              22022
_journal_paper_doi               10.1039/c4ra00139g
_journal_volume                  4
_journal_year                    2014
_chemical_formula_sum            'C24.5 H24.5 Cl1.5 N4 O9 V2'
_chemical_formula_weight         674.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                108.122(7)
_cell_angle_beta                 93.759(6)
_cell_angle_gamma                90.318(6)
_cell_formula_units_Z            4
_cell_length_a                   11.8887(9)
_cell_length_b                   13.9072(11)
_cell_length_c                   18.0799(14)
_cell_measurement_reflns_used    16810
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.25
_cell_volume                     2833.9(4)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0809
_diffrn_reflns_av_sigmaI/netI    0.1815
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16810
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         12661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1763
_refine_ls_R_factor_gt           0.0924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
  w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1376
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                6611
_reflns_number_total             12661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra00139g2.cif
_cod_data_source_block           11
_cod_original_cell_volume        2833.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C24.50 H24.50 Cl1.50 N4 O9 V2'
_cod_database_code               7235447