Octacoordinated Dioxo-Molybdenum Complex via Formal Oxidative Addition of Molecular Oxygen. Studies of Chemical Reactions Between M(CO)6 (M = Cr, Mo) and 2,4-Di-tert-butyl-6-(pyridin-2-ylazo)-phenol.
Chatterjee, Ipsita; Saha Chowdhury, Nabanita; Ghosh, Pradip; Goswami, Sreebrata; Inorganic chemistry 54 (2015) 5257–5265; doi:10.1021/acs.inorgchem.5b00218

data_4342859
_publ_section_title
;
 Octacoordinated Dioxo-Molybdenum Complex via Formal Oxidative Addition of
 Molecular Oxygen. Studies of Chemical Reactions Between M(CO)6 (M = Cr,
 Mo) and 2,4-Di-tert-butyl-6-(pyridin-2-ylazo)-phenol.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5257
_journal_page_last               5265
_journal_paper_doi               10.1021/acs.inorgchem.5b00218
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C38 H48 Cr N6 O2'
_chemical_formula_weight         672.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 113.908(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.210(3)
_cell_length_b                   15.258(2)
_cell_length_c                   17.196(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.8
_cell_measurement_theta_min      1.8
_cell_volume                     4367.9(12)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'WinGX v1.70.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22665
_diffrn_reflns_theta_full        23.77
_diffrn_reflns_theta_max         23.77
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_correction_T_min  0.9542
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       palate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0659P)^2^+0.8228P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2749
_reflns_number_total             3330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00218_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342858--4342860.cif.
;
_cod_original_cell_volume        4367.8(12)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4342859