<i>cis</i>-Tetracarbonylbis[tris(<i>p</i>-fluorophenyl)phosphine]molybdenum(0)
Alyea, Elmer C.; Ferguson, George; Gallagher, John F.; Song, Shuquan; Acta Crystallographica Section C 50 (1994) 1084–1087; doi:10.1107/S0108270193014052

data_2009856
_publ_contact_author
;
Professor George Ferguson
Department of Chemistry and Biochemistry
University of Guelph
Guelph
Ontario
Canada, N1G 2W1
;
_publ_section_title
<i>cis</i>-Tetracarbonylbis[tris(<i>p</i>-fluorophenyl)phosphine]molybdenum(0)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1084
_journal_page_last               1087
_journal_paper_doi               10.1107/S0108270193014052
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C40 H24 F6 Mo1 O4 P2'
_chemical_formula_sum            'C40 H24 F6 Mo O4 P2'
_chemical_formula_weight         840.50
_chemical_name_systematic
;
 cis-bis(tris(p-fluorophenyl)phosphine)tetracarbonylmolybdenum(0)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'from NRCVAX CIF routine'
_cell_angle_alpha                90
_cell_angle_beta                 118.591(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4933(10)
_cell_length_b                   9.0960(4)
_cell_length_c                   22.0321(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      12.0
_cell_volume                     3606.1(3)
_computing_cell_refinement
' Enraf Nonius CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection
' Enraf Nonius CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
' NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX, PLUTON and ORTEPII (Johnson, 1976)'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.010
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5359
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   'empirical \y scans'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.55
_exptl_crystal_description       colourless
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.25
_refine_ls_extinction_coef       45E2(7)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4435
_refine_ls_R_factor_all          0.032
_refine_ls_R_factor_obs          0.024
_refine_ls_shift/esd_max         <0.009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.036
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          4435
_reflns_number_total             5238
_reflns_observed_criterion       'Inet > 3.0\s(Inet)'
_cod_data_source_file            cr1098.cif
_cod_data_source_block           global
_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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 'w = 1/[\s^2^(F) + 0.0004F^2^]'
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^(F) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C40 H24 F6 Mo1 O4 P2'
_cod_database_code               2009856