<i>cis</i>-Tetracarbonylbis(tricyclohexylphosphine)molybdenum(0) and pentacarbonyl(tricyclohexylphosphine)molybdenum(0)
Cortes-Figueroa, Jose E.; Leon-Velazquez, Madeline S.; Ramos, Johanna; Jasinski, Jerry P.; Keene, David A.; Zubkowski, Jeffrey D.; Valente, Edward J.; Acta Crystallographica Section C 56 (2000) 1435–1437; doi:10.1107/S0108270100013111

data_2011601
_publ_section_title
;
 <i>cis</i>-Tetracarbonylbis(tricyclohexylphosphine)molybdenum(0) and
 pentacarbonyl(tricyclohexylphosphine)molybdenum(0)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1435
_journal_page_last               1437
_journal_paper_doi               10.1107/S0108270100013111
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mo (C18 H33 P)2 (C O)4]'
_chemical_formula_moiety         'C40 H66 Mo O4 P2'
_chemical_formula_sum            'C40 H66 Mo O4 P2'
_chemical_formula_weight         768.81
_chemical_name_systematic
;
cis-Tetracarbonyl[bis(tricyclohexylphosphine)]molybdenum(0)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.856(3)
_cell_length_b                   25.323(8)
_cell_length_c                   14.795(7)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      7.5
_cell_volume                     4054(3)
_computing_cell_refinement       'P3/PC Diffractometer Program'
_computing_data_collection
'P3/PC Diffractometer Program (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not applicable'
_diffrn_measured_fraction_theta_full .976
_diffrn_measured_fraction_theta_max .976
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .092
_diffrn_reflns_av_sigmaI/netI    .230
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12628
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        3.0(3)
_diffrn_standards_interval_count 197
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .439
_exptl_absorpt_correction_T_max  .978
_exptl_absorpt_correction_T_min  .844
_exptl_absorpt_correction_type   \y-scans
_exptl_absorpt_process_details   'semi-empirical (XEMP; Siemens, 1989)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .05
_refine_diff_density_max         .59
_refine_diff_density_min         -.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .931
_refine_ls_R_factor_all          .127
_refine_ls_R_factor_gt           .055
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.048P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .080
_reflns_number_gt                3635
_reflns_number_total             9302
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1291.cif
_cod_data_source_block           I
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.048P)^2^] 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^)+(0.048P)^2^] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011601
_cod_database_fobs_code          2011601