Non-oxo 5-coordinate and 6-coordinate vanadium(iv) complexes with their precursor [LV(III)(CH(3)OH)](0), where L = a trianionic aminetris(phenolate)-[N,O,O,O] donor ligand: a magnetostructural and EPR study.
Kajiwara, Takashi; Wagner, Rita; Bill, Eckhard; Weyhermüller, Thomas; Chaudhuri, Phalguni; Dalton transactions (Cambridge, England : 2003) 40 (2011) 12719–12726; doi:10.1039/c1dt11277e

data_7017396
_publ_section_title
;
 Non-oxo 5-coordinate and 6-coordinate vanadium(iv) complexes with their
 precursor [LV(III)(CH(3)OH)](0), where L = a trianionic
 aminetris(phenolate)-[N,O,O,O] donor ligand: a magnetostructural and EPR
 study.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12719
_journal_page_last               12726
_journal_paper_doi               10.1039/c1dt11277e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C46 H70 N O4 V'
_chemical_formula_sum            'C46 H70 N O4 V'
_chemical_formula_weight         751.97
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.667(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8025(4)
_cell_length_b                   11.7564(3)
_cell_length_c                   26.8735(6)
_cell_measurement_reflns_used    132116
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.91
_cell_volume                     4351.8(2)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'313 images at 1.0 deg. in phi, 707 images at 1.0 deg in \w, 60 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            115758
_diffrn_reflns_theta_full        31.02
_diffrn_reflns_theta_max         31.02
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9892
_exptl_absorpt_correction_T_min  0.9453
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS 2008/1, Bruker AXS (2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         13834
_refine_ls_number_restraints     160
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+2.5366P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                12235
_reflns_number_total             13834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11277e.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7017396