Crystal structure of (N,N′-bis(2-(((2,6-diisopropylphenyl)imino)methyl)phenyl)benzene-1,2-diamido-κ4 O,O′,O′′,O′′′)oxidovanadium(IV), C44H48N4OV
Ji, Xiangdong; Gao, Wei; Mu, Ying; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 681–684; doi:10.1515/ncrs-2015-0222

data_8106975
_publ_section_title
;
 Crystal structure of
 (N,N&#x2032;-bis(2-(((2,6-diisopropylphenyl)imino)methyl)phenyl)benzene-1,2-diamido-\k4
 O,O&#x2032;,O&#x2032;&#x2032;,O&#x2032;&#x2032;&#x2032;)oxidovanadium(IV),
 C44H48N4OV
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              681
_journal_page_last               684
_journal_paper_doi               10.1515/ncrs-2015-0222
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C44 H48 N4 O V'
_chemical_formula_weight         699.80
_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
_cell_angle_alpha                91.115(2)
_cell_angle_beta                 95.150(2)
_cell_angle_gamma                99.630(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0540(10)
_cell_length_b                   10.5416(11)
_cell_length_c                   20.148(2)
_cell_measurement_reflns_used    2253
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.308
_cell_measurement_theta_min      2.417
_cell_volume                     1887.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            9280
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+1.1734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                5049
_reflns_number_total             6505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0222_suppl.cif
_cod_data_source_block           C44H48N4OV
_cod_original_cell_volume        1887.1(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8106975