Tetrakis(μ-benzothiazole-2-thiolato)-1:2κ^4^<i>N</i>:<i>S</i>^2^;1:2κ^4^<i>S</i>^2^:<i>N</i>-dichloro-1κ<i>Cl</i>,2κ<i>Cl</i>-dirhenium(III)(<i>Re</i>—<i>Re</i>) dichloromethane solvate: a bridged complex with a long Re—Re quadruple bond
Horne, Keri T.; Powell, Gregory L.; Daniels, Lee M.; Acta Crystallographica Section C 58 (2002) m292–m294; doi:10.1107/S0108270102004249

data_2012726
_publ_section_title
;Tetrakis(\m-benzothiazole-2-thiolato)-1:2\k^4^<i>N</i>:<i>S</i>^2^;1:2\k^4^<i>S</i>^2^:<i>N</i>-dichloro-1\k<i>Cl</i>,2\k<i>Cl</i>-dirhenium(III)(<i>Re</i>---<i>Re</i>)
 dichloromethane solvate: a bridged complex with a long Re---Re quadruple bond
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m292
_journal_page_last               m294
_journal_paper_doi               10.1107/S0108270102004249
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Re2 (S2 N C7 H4)4 Cl2] , C H2 Cl2'
_chemical_formula_moiety         'C28 H16 Cl2 N4 Re2 S8 , C H2 Cl2'
_chemical_formula_sum            'C29 H18 Cl4 N4 Re2 S8'
_chemical_formula_weight         1193.15
_chemical_name_systematic
;
Tetrakis(\m-benzothiazole-2-thiolato)-1:2\k^4^N:S^2^;1:2\k^4^S^2^:N-
dichloro-1\kCl,2\kCl-dirhenium(III)(Re-Re) dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 92.0920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9408(7)
_cell_length_b                   15.5347(8)
_cell_length_c                   17.5303(9)
_cell_measurement_reflns_used    9504
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     3521.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_sigmaI/netI    0.041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21991
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_time  400
_diffrn_standards_number         50
_exptl_absorpt_coefficient_mu    7.677
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'face-indexed (XPREP in SHELXTL; Siemens, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0185P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.047
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                6368
_reflns_number_total             8000
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ta1364.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012726
_cod_database_fobs_code          2012726