C3 Symmetric vanadium(III) complexes with O,N-chelating hexadentate tripodal ligands of pyrazolone
Jadeja, Rajendrasinh; Parihar, Sanjay; Gupta, Vivek; RSC Adv.  (2014) –; doi:10.1039/C4RA04021J

data_7218101
_publ_section_title
;
 C3 Symmetric vanadium(III) complexes with O,N-chelating hexadentate
 tripodal ligands of pyrazolone
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA04021J
_journal_year                    2014
_chemical_formula_sum            'C45 H52 N11 O4 V'
_chemical_formula_weight         861.92
_chemical_name_systematic
;
4,4',4''-((1E,1'E,1''E)-((nitrilotris(ethane-2,1-diyl))tris
(azanylylidene))tris(methanylylidene))tris(3-methyl-1-
(p-tolyl)-1H-pyrazol-5-ol)vanadium(III) 
;
_space_group_IT_number           147
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_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                   15.5913(4)
_cell_length_b                   15.5913(4)
_cell_length_c                   10.1470(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2136.16(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4383
_diffrn_reflns_theta_full        64.87
_diffrn_reflns_theta_max         64.87
_diffrn_reflns_theta_min         3.27
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  0.6447
_exptl_absorpt_correction_T_min  0.5322
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2413
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0856P)^2^+0.3856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                2179
_reflns_number_total             2413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra04021j2.cif
_cod_data_source_block           sjy-180
_cod_database_code               7218101