Mixed Ligated Tris(amidinate)dimolybdenum Complexes as Catalysts for Radical Addition of CCl4 to 1-Hexene: Leaving Ligand Lability Controls Catalyst Activity.
Rej, Supriya; Majumdar, Moumita; Kando, Shun; Sugino, Yoshitaka; Tsurugi, Hayato; Mashima, Kazushi; Inorganic chemistry 56 (2017) 634–644; doi:10.1021/acs.inorgchem.6b02525

data_4345146
_publ_section_title
;
 Mixed Ligated Tris(amidinate)dimolybdenum Complexes as Catalysts for
 Radical Addition of CCl4 to 1-Hexene: Leaving Ligand Lability Controls
 Catalyst Activity.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              634
_journal_page_last               644
_journal_paper_doi               10.1021/acs.inorgchem.6b02525
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C57 H61 Mo2 N7 O9.5'
_chemical_formula_sum            'C57 H61 Mo2 N7 O9.5'
_chemical_formula_weight         1188.03
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_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                66.515(5)
_cell_angle_beta                 81.976(5)
_cell_angle_gamma                71.660(5)
_cell_formula_units_Z            4
_cell_length_a                   13.514(5)
_cell_length_b                   19.201(5)
_cell_length_c                   23.132(5)
_cell_measurement_reflns_used    8262
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.05
_cell_volume                     5225(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46927
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        26.400
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         3.011
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2448.00
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1360
_refine_ls_number_reflns         20968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0621P)^2^+10.1608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                14186
_reflns_number_total             20968
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic6b02525_si_002.cif
_cod_data_source_block           Mo2-1c
_cod_depositor_comments
;

2020-05-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     'C114 H122 Mo4 N14 O19'
_cod_original_formula_sum        'C114 H122 Mo4 N14 O19'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     2376.06
_cod_database_code               4345146