Crystal structure of pentacarbonyl(2,2-difluoropropanethioato-κS)manganese(I)
Daran, Jean-Claude; Morales-Cerrada, Roberto; Fliedel, Christophe; Gayet, Florence; Ladmiral, Vincent; Ameduri, Bruno; Poli, Rinaldo; Acta Crystallographica Section E Crystallographic Communications 75 (2019) 529–; doi:10.1107/S2056989019004134

data_2021560
_publ_section_title
;
 Crystal structure of
 pentacarbonyl(2,2-difluoropropanethioato-\kS)manganese(I)
;
_journal_coeditor_code           SU5491
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              529
_journal_paper_doi               10.1107/S2056989019004134
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Mn (C3 H3 F2 O1 S) (C O)5]'
_chemical_formula_moiety         'C8 H3 F2 Mn O6 S'
_chemical_formula_sum            'C8 H3 F2 Mn O6 S'
_chemical_formula_weight         320.10
_chemical_name_systematic
;
Pentacarbonyl(2,2-difluoropropanethioato-\k<i>S</i>)manganese(I)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 97.149(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.3503(4)
_cell_length_b                   14.9583(9)
_cell_length_c                   12.3127(9)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.15
_cell_volume                     1160.49(13)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
ORTEPIII (Burnett & Johnson, 1996), ORTEP-3 for Windows (Farrugia,
2012)
and Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD-4 with APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0428
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            43723
_diffrn_reflns_theta_full        27.099
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         2.723
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       thin_plate
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2554
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0232
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0330P)^2^+0.5266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0619
_reflns_number_gt                2261
_reflns_number_total             2554
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5491sup1.cif
_cod_data_source_block           1
_cod_database_code               2021560
_shelx_estimated_absorpt_t_min   0.612
_shelx_estimated_absorpt_t_max   0.948
_shelx_hkl_checksum              62528
_shelx_res_checksum              4904