Molybdenum Tris(2,5-dimethylpyrrolide), a Rare Homoleptic Molybdenum(III) Monomer
Keith M. Wampler; Richard R. Schrock; Inorganic Chemistry 47 (2008) 10226–10228; doi:10.1021/ic801695j

data_4306797
_publ_section_title
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Molybdenum Tris(2,5-dimethylpyrrolide), a Rare Homoleptic Molybdenum(III)
Monomer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10226
_journal_page_last               10228
_journal_paper_doi               10.1021/ic801695j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C50 H36 B F24 Mo N3'
_chemical_formula_weight         1241.57
_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
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_atom_sites_solution_secondary   difmap
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1820(14)
_cell_length_b                   35.909(3)
_cell_length_c                   10.7680(8)
_cell_measurement_reflns_used    1644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     5058.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0455
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            102231
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.8926
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.187
_refine_diff_density_min         -0.723
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     804
_refine_ls_number_reflns         12554
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=3D1/[\s^2^(Fo^2^)+(0.0220P)^2^+19.8557P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                11361
_reflns_number_total             12554
_reflns_threshold_expression     &gt;2sigma(I)
_cod_data_source_file            ic801695j_si_003_1.cif
_cod_data_source_block           08065
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_cell_volume        5058.9(7)
_cod_database_code               4306797