Syntheses and Structures of Molybdenum Imido Alkylidene Pyrrolide and Indolide Complexes
Marinescu, Smaranda C.; Singh, Rojendra; Hock, Adam S.; Wampler, Keith M.; Schrock, Richard R.; Müller, Peter; Organometallics 27 (2008) 6570–; doi:10.1021/om800816q

data_4072394
_publ_section_title
;
 Syntheses and Structures of Molybdenum Imido Alkylidene Pyrrolide and
 Indolide Complexes
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6570
_journal_paper_doi               10.1021/om800816q
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         indolide
_chemical_formula_sum            'C45 H49 Mo N3'
_chemical_formula_weight         727.81
_chemical_melting_point          0
_chemical_name_common            Mo(NAr)(CHCMe2Ph)(ind)2
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.6030(10)
_cell_angle_beta                 81.8600(10)
_cell_angle_gamma                84.4730(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6278(5)
_cell_length_b                   11.4050(6)
_cell_length_c                   17.3230(10)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1872.23(18)
_computing_cell_refinement       'APEX 2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX 2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX 2 (Bruker-AXS, 2006)'
_computing_molecular_graphics    0
_computing_publication_material  0
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi 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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40374
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         1.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.8769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.35
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.322
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         10066
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.8742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0685
_reflns_number_gt                9501
_reflns_number_total             10066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800816q_si_007.cif
_cod_data_source_block           07195
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072394