<i>fac</i>-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ^2^<i>S</i>,<i>S</i>')rhenium(I): crystal structure and Hirshfeld surface analysis
Tan, Sang Loon; Lee, See Mun; Heard, Peter J.; Halcovitch, Nathan R.; Tiekink, Edward R. T.; Acta Crystallographica Section E 73 (2017) 213–218; doi:10.1107/S2056989017000755

data_2242069
_publ_section_title
;
 <i>fac</i>-Acetonitriletricarbonyl(dimethylcarbamodithioato-\k^2^<i>S</i>,<i>S</i>')rhenium(I):
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7651
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              213
_journal_page_last               218
_journal_paper_doi               10.1107/S2056989017000755
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Re (C3 H6 N S2) (C2 H3 N) (C O)3]'
_chemical_formula_moiety         'C8 H9 N2 O3 Re S2'
_chemical_formula_sum            'C8 H9 N2 O3 Re S2'
_chemical_formula_weight         431.49
_chemical_name_systematic
<i>fac</i>-Acetonitriletricarbonyl(dimethylcarbamodithioato-\k^2^<i>S</i>,<i>S</i>')rhenium(I)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                91.4960(10)
_cell_angle_beta                 95.5170(10)
_cell_angle_gamma                102.3710(10)
_cell_formula_units_Z            2
_cell_length_a                   5.74420(10)
_cell_length_b                   7.50220(10)
_cell_length_c                   14.6644(2)
_cell_measurement_reflns_used    22533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.42
_cell_measurement_theta_min      3.04
_cell_volume                     613.708(16)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an AtlasS2 detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_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       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32146
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.726
_diffrn_reflns_theta_min         2.783
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.232
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.371
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku Oxford Diffraction, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.107
_refine_diff_density_max         0.804
_refine_diff_density_min         -1.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         3244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+0.3859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0349
_refine_ls_wR_factor_ref         0.0352
_reflns_number_gt                3153
_reflns_number_total             3244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7651sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        613.707(16)
_cod_database_code               2242069
_shelx_estimated_absorpt_t_min   0.304
_shelx_estimated_absorpt_t_max   0.407
_shelx_hkl_checksum              17064
_shelx_res_checksum              25705
_cod_database_fobs_code 2242069