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_4313021
_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            'C126 H183 Br Mg Mo N6 O3'
_chemical_formula_weight         2029.94
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 108.920(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.131(7)
_cell_length_b                   17.124(4)
_cell_length_c                   30.065(8)
_cell_measurement_temperature    183(2)
_cell_volume                     14187(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      183(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1690
_diffrn_reflns_av_sigmaI/netI    0.1905
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            56374
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            magenta
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0108(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         20376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.1196
_refine_ls_shift/su_max          0.186
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1671P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2785
_refine_ls_wR_factor_ref         0.3279
_reflns_number_gt                10474
_reflns_number_total             20376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020505l_2.cif
_cod_data_source_block           MoN2MgBr(THF)3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

2020-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C252 H366 Br2 Mg2 Mo2 N12 O6'
_cod_original_formula_weight         4059.89
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P 1 n 1'
_cod_database_code               4313021