Synthesis and Reactions of Molybdenum Triamidoamine Complexes Containing Hexaisopropylterphenyl Substituents
Dmitry V. Yandulov; Richard R. Schrock; Arnold L. Rheingold; Christopher Ceccarelli; William M. Davis; Inorganic Chemistry 42 (2003) 796–813; doi:10.1021/ic020505l

data_4313020
_publ_section_title
;
 Synthesis and Reactions of Molybdenum Triamidoamine Complexes Containing
 Hexaisopropylterphenyl Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              796
_journal_page_last               813
_journal_paper_doi               10.1021/ic020505l
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C144 H235 Mg0.5 Mo N6 O15.5'
_chemical_formula_weight         2406.48
_chemical_name_systematic
;

  ?

;
_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     'molecular replacement'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.707(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.611(4)
_cell_length_b                   20.8182(15)
_cell_length_c                   39.304(3)
_cell_measurement_temperature    100(2)
_cell_volume                     32673(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33807
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.135
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1546
_refine_ls_number_reflns         33807
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2862
_refine_ls_wR_factor_ref         0.3168
_reflns_number_gt                20950
_reflns_number_total             33807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020505l_1.cif
_cod_data_source_block           {Mg(DME)3}0.5[MoN2]x7.5DMEx0.5H2O
_cod_original_formula_sum        'C144 H235 Mg0.50 Mo N6 O15.50'
_cod_database_code               4313020