<i>cis</i>-(Benzenethiolato)bis(<i>tert</i>-butyl isocyanide)carbonyl(cyclopentadienyl)molybdenum(II), [Mo(C~6~H~5~S)(C~5~H~9~N)~2~(C~5~H~5~)(CO)]
McDermott, L. C.; Muir, K. W.; Pétillon, F. Y.; Poder-Guillou, S.; Schollhammer, P.; Acta Crystallographica Section C 52 (1996) 74–77; doi:10.1107/S0108270195009486

data_2004365
_publ_contact_author
;
Kenneth W. Muir
Chemistry Department
University of Glasgow
Glasgow G12 8QQ
Scotland
;
_publ_section_title
;
 <i>cis</i>-(Benzenethiolato)bis(<i>tert</i>-butyl
 isocyanide)carbonyl(cyclopentadienyl)molybdenum(II),
 [Mo(C~6~H~5~S)(C~5~H~9~N)~2~(C~5~H~5~)(CO)]
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              74
_journal_page_last               77
_journal_paper_doi               10.1107/S0108270195009486
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
;
[Mo(C~6~H~5~S)(C~5~H~9~N)~2~(C~5~H~5~)(CO)]
;
_chemical_formula_moiety         'C22 H28 Mo N2 O S'
_chemical_formula_structural     Mo(C5H5)(C6H5S)(C5H9N)2(CO)
_chemical_formula_sum            'C22 H28 Mo N2 O S'
_chemical_formula_weight         464.47
_chemical_melting_point          415
_chemical_name_systematic
;
cyclopentadienyl(phenylthiolato)bis(t-butylisocyanide)carbonylmolybdenum(II)
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.748(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6896(9)
_cell_length_b                   11.9963(9)
_cell_length_c                   18.399(2)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.1
_cell_measurement_theta_min      4.5
_cell_volume                     2332.0(4)
_computing_cell_refinement       'CAD-4 Express'
_computing_data_collection       'CAD-4 Express (Enraf-Nonius, 1992)'
_computing_data_reduction        'GX (Mallinson & Muir, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6360
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        10.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.65
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       needle
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.009
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         6052
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_obs          0.0522
_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^)+(0.0320P)^2^+0.7131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1117
_refine_ls_wR_factor_obs         0.0920
_reflns_number_observed          3775
_reflns_number_total             6053
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1015.cif
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '415K' was changed to '415' - the
value should be numeric and without a unit designator.

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^)+(0.0320P)^2^+0.7131P] 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^)+(0.0320P)^2^+0.7131P] 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        2331.9(4)
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C22 H28 Mo1 N2 O1 S1'
_cod_database_code               2004365