Synthesis, characterization, and gas-phase fragmentation of rhenium-carbonyl complexes bearing imidazol(in)ium-2-dithiocarboxylate ligands.
Beltrán, Tomás F; Zaragoza, Guillermo; Delaude, Lionel; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18346–18355; doi:10.1039/c6dt03428d

data_7040910
_publ_section_title
;
 Synthesis, characterization, and gas-phase fragmentation of
 rhenium-carbonyl complexes bearing imidazol(in)ium-2-dithiocarboxylate
 ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18346
_journal_page_last               18355
_journal_paper_doi               10.1039/c6dt03428d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C31 H36 Br N2 O3 Re S2, 1.4(C H2 Cl2)'
_chemical_formula_sum            'C32.4 H38.8 Br Cl2.8 N2 O3 Re S2'
_chemical_formula_weight         933.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-07-12T13:13:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.394(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6006(5)
_cell_length_b                   18.0132(7)
_cell_length_c                   17.6665(8)
_cell_measurement_reflns_used    1887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      2.31
_cell_measurement_wavelength     0.71073
_cell_volume                     3690.6(3)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49318
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.615
_diffrn_reflns_theta_min         1.615
_exptl_absorpt_coefficient_mu    4.725
_exptl_absorpt_correction_T_max  0.3582
_exptl_absorpt_correction_T_min  0.2646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1843
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     445
_refine_ls_number_reflns         11324
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+4.3586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0516
_reflns_Friedel_coverage         0
_reflns_number_gt                9734
_reflns_number_total             11324
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03428d2.cif
_cod_data_source_block           Complex3
_cod_depositor_comments
'Adding full bibliography for 7040909--7040918.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C32.40 H38.80 Br Cl2.80 N2 O3 Re S2'
_cod_database_code               7040910
_shelx_estimated_absorpt_t_min   0.341
_shelx_estimated_absorpt_t_max   0.733
_shelx_res_checksum              67961