Pentacarbonyl[methyl(<i>n</i>-propylsulfanyl)carbene]chromium(0)
Esterhuysen, Catharine; Evans, Julia; Esterhuysen, Matthias W.; Horvath, Ulrike E. I.; Stander, Elzet; Raubenheimer, Helgard G.; Acta Crystallographica Section E 62 (2006) m1625–m1626; doi:10.1107/S1600536806022902

data_2209676
_publ_section_title
;
 Pentacarbonyl[methyl(<i>n</i>-propylsulfanyl)carbene]chromium(0)
;
_journal_coeditor_code           TK2051
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1625
_journal_page_last               m1626
_journal_paper_doi               10.1107/S1600536806022902
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cr (C5 H10 S) (C O)5]'
_chemical_formula_moiety         'C10 H10 Cr O5 S'
_chemical_formula_sum            'C10 H10 Cr O5 S'
_chemical_formula_weight         294.24
_chemical_name_systematic
;
Pentacarbonyl[methyl(n-propylsulfanyl)carbene]chromium(0)
;
_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                77.264(2)
_cell_angle_beta                 81.530(2)
_cell_angle_gamma                87.878(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1320(7)
_cell_length_b                   8.4685(9)
_cell_length_c                   12.6187(14)
_cell_measurement_reflns_used    3334
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      2.5
_cell_volume                     632.17(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP for Windows (Farrugia, 1997)'
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.017
_diffrn_reflns_av_sigmaI/netI    0.025
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6077
_diffrn_reflns_theta_full        26.8
_diffrn_reflns_theta_max         26.8
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         2661
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.032
_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^)+(0.0352P)^2^+0.4906P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                2434
_reflns_number_total             2661
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2051.cif
_cod_data_source_block           I
_cod_database_code               2209676
_cod_database_fobs_code          2209676