Four-Legged Piano Stool Molybdenum(II) Compounds without Carbonyl Ligands. 4. Cyclopentadienylmolybdenum(II) Complexes with 16-Electron and 18-Electron Configurations
Abugideiri, Fatima; Fettinger, James C.; Keogh, D. Webster; Poli, Rinaldo; Organometallics 15 (1996) 4407–; doi:10.1021/om960331d

data_4078363
_publ_section_title
;
 Four-Legged Piano Stool Molybdenum(II) Compounds without Carbonyl
 Ligands. 4. Cyclopentadienylmolybdenum(II) Complexes with 16-Electron and
 18-Electron Configurations
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4407
_journal_paper_doi               10.1021/om960331d
_journal_volume                  15
_journal_year                    1996
_chemical_formula_sum            'C36 H39 Cl Mo P2'
_chemical_formula_weight         665.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 107.922(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1404(12)
_cell_length_b                   17.6283(15)
_cell_length_c                   16.936(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      19.3
_cell_measurement_theta_min      16.0
_cell_volume                     3164.6(6)
_computing_cell_refinement       'Enraf Express'
_computing_data_collection       'Enraf Express'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'Enraf CAD4'
_diffrn_measurement_method       'omega-two theta 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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0679
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8251
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9627
_exptl_absorpt_correction_T_min  0.8029
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.375
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_restrained_S_obs      1.077
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_obs          0.0365
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0954
_refine_ls_wR_factor_obs         0.0812
_reflns_number_observed          3026
_reflns_number_total             4136
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om960331d.cif
_cod_data_source_block           Cp*MoCl(dppe)
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3164.7(5)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4078363