Synthesis, Characterization, and Application of Vanadium-Salan Complexes in Oxygen Transfer Reactions
Pedro Adão; João Costa Pessoa; Rui T. Henriques; Maxim L. Kuznetsov; Fernando Avecilla; Mannar R. Maurya; Umesh Kumar; Isabel Correia; Inorganic Chemistry 48 (2009) 3542–3561; doi:10.1021/ic8017985

data_4301927
_publ_contact_author_address
;
Centro Quimica Estrutural
Instituto Superior Tecnico, TU Lisbon
Av. Rovisco Pais, 1049-001
LISBOA, Portugal
;
_publ_contact_author_email       joao.pessoa@mail.ist.utl.pt
_publ_contact_author_name        'Costa--Pessoa, Jo\~ao'
_publ_section_title
;
Synthesis, Characterization, and Application of Vanadium-Salan Complexes
in Oxygen Transfer Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3542
_journal_page_last               3561
_journal_paper_doi               10.1021/ic8017985
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C72 H112 N4 O7 V2, 2(C3 H7 N O)'
_chemical_formula_sum            'C78 H126 N6 O9 V2'
_chemical_formula_weight         1393.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 103.283(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   19.503(5)
_cell_length_b                   16.308(5)
_cell_length_c                   25.577(5)
_cell_measurement_temperature    100(2)
_cell_volume                     7917(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker KAPPA X8APEX'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57358
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    0.292
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.8773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         13917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0703
_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^)+(0.0862P)^2^+23.6115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.2174
_reflns_number_gt                9999
_reflns_number_total             13917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8017985_si_002_1.cif
_cod_data_source_block           20c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301927