Vanadium complexes with multidentate amine bisphenols.
Hänninen, M M; Peuronen, A.; Damlin, P.; Tyystjärvi, V; Kivelä, H; Lehtonen, A.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14022–14028; doi:10.1039/c4dt01007h

data_7031853
_publ_section_title
;
 Vanadium complexes with multidentate amine bisphenols.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14022
_journal_page_last               14028
_journal_paper_doi               10.1039/c4dt01007h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C33 H50 N O4 V, C2 H3 N'
_chemical_formula_sum            'C35 H53 N2 O4 V'
_chemical_formula_weight         616.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2012-07-25T13:12:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.670(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5241(4)
_cell_length_b                   14.3021(4)
_cell_length_c                   19.6163(10)
_cell_measurement_reflns_used    8651
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      76.575
_cell_measurement_theta_min      3.0894
_cell_volume                     3452.9(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0558298
_diffrn_orient_matrix_UB_12      -0.0898834
_diffrn_orient_matrix_UB_13      0.0321808
_diffrn_orient_matrix_UB_21      -0.1105105
_diffrn_orient_matrix_UB_22      -0.0507376
_diffrn_orient_matrix_UB_23      -0.0128521
_diffrn_orient_matrix_UB_31      0.0188137
_diffrn_orient_matrix_UB_32      -0.0310653
_diffrn_orient_matrix_UB_33      -0.071936
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16497
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         67
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.671
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
        (compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.2556
_exptl_crystal_size_mid          0.1686
_exptl_crystal_size_min          0.1172
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+1.5890P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                5687
_reflns_number_total             6154
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt01007h2.cif
_cod_data_source_block           2_v_24072012
_cod_depositor_comments
'Adding full bibliography for 7031852--7031855.cif.'
_cod_database_code               7031853