Molecular structure of <i>fac</i>-[Mo(CO)~3~(DMSO)~3~]
Elvers, Benedict J.; Fischer, Christian; Schulzke, Carola; Acta Crystallographica Section E 77 (2021) 583–587; doi:10.1107/S2056989021004448

data_2243819
_publ_section_title
;
 Molecular structure of <i>fac</i>-[Mo(CO)~3~(DMSO)~3~]
;
_journal_coeditor_code           ZQ2262
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              583
_journal_page_last               587
_journal_paper_doi               10.1107/S2056989021004448
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Mo (C2 H6 O S)3 (C O)3]'
_chemical_formula_moiety         'C9 H18 Mo O6 S3'
_chemical_formula_sum            'C9 H18 Mo O6 S3'
_chemical_formula_weight         414.35
_chemical_name_systematic
;
tricarbonyltris(dimethyl sulfoxide)molybdenum
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                78.58(3)
_cell_angle_beta                 75.69(3)
_cell_angle_gamma                63.94(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2027(16)
_cell_length_b                   8.4059(17)
_cell_length_c                   13.465(3)
_cell_measurement_reflns_used    8904
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      59.0
_cell_measurement_theta_min      6.5
_cell_volume                     803.9(4)
_computing_cell_refinement
;
X-Area (Stoe & Cie, 2016)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2016)
;
_computing_data_reduction
;
X-Area (Stoe & Cie, 2016)
;
_computing_molecular_graphics
;
XP  (Sheldrick, 2008)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8903
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.500
_diffrn_reflns_theta_min         3.270
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9090
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
face indexed (X-Red32 and X-Shape; Stoe & Cie, 2010)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.098
_refine_diff_density_min         -2.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+1.7985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                3408
_reflns_number_total             4417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq2262sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        803.8(4)
_cod_database_code               2243819
_shelx_estimated_absorpt_t_min   0.733
_shelx_estimated_absorpt_t_max   0.954
_shelx_hkl_checksum              51957
_shelx_res_checksum              66583
_cod_database_fobs_code 2243819