Synthesis, Structure, and Electrochemical Studies of Molybdenum and Tungsten Dinitrogen, Diazenido, and Hydrazido Complexes That Contain Aryl-Substituted Triamidoamine Ligands
George E. Greco; Richard R. Schrock; Inorganic Chemistry 40 (2001) 3861–3878; doi:10.1021/ic001123n

data_4320004
_publ_section_title
;
 Synthesis, Structure, and Electrochemical Studies of Molybdenum and
 Tungsten Dinitrogen, Diazenido, and Hydrazido Complexes That Contain
 Aryl-Substituted Triamidoamine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3861
_journal_page_last               3878
_journal_paper_doi               10.1021/ic001123n
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C150 H132 Mg Mo2 N12 O6'
_chemical_formula_weight         2414.87
_chemical_name_systematic
;
 ?
;
_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                90.00
_cell_angle_beta                 99.927(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.316(4)
_cell_length_b                   16.114(2)
_cell_length_c                   33.761(5)
_cell_measurement_temperature    293(2)
_cell_volume                     13566(3)
_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      293(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  0.1549
_diffrn_reflns_av_sigmaI/netI    0.1377
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            36683
_diffrn_reflns_theta_full        19.50
_diffrn_reflns_theta_max         19.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.3204
_exptl_absorpt_correction_T_min  0.2407
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5040
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1430
_refine_ls_number_reflns         11744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0981
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1203P)^2^+28.1071P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                7351
_reflns_number_total             11744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001123n_4.cif
_cod_data_source_block           70gg1
_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 
;
_cod_original_cell_volume        13567(4)
_cod_database_code               4320004