Crystal structure of the <i>cis</i> and <i>trans</i> polymorphs of bis[μ-2-(1,3-benzothiazol-2-yl)phenolato]-κ^3^<i>N</i>,<i>O</i>:<i>O</i>;κ^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[<i>fac</i>-tricarbonylrhenium(I)]
Priyatharsini, Maruthupandiyan; Shankar, Bhaskaran; Sathiyendiran, Malaichamy; Srinivasan, Navaneethakrishnan; Krishnakumar, Rajaputi Venkatraman; Acta Crystallographica Section E 73 (2017) 310–313; doi:10.1107/S2056989017001347

data_2242065
_publ_section_title
;
 Crystal structure of the <i>cis</i> and <i>trans</i> polymorphs of
 bis[\m-2-(1,3-benzothiazol-2-yl)phenolato]-\k^3^<i>N</i>,<i>O</i>:<i>O</i>;\k^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[<i>fac</i>-tricarbonylrhenium(I)]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              310
_journal_page_last               313
_journal_paper_doi               10.1107/S2056989017001347
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Re2 (C13 H8 N1 O1 S1)2 (C O)6]'
_chemical_formula_moiety         'C32 H16 N2 O8 Re2 S2'
_chemical_formula_sum            'C32 H16 N2 O8 Re2 S2'
_chemical_formula_weight         992.99
_chemical_name_systematic
<i>cis</i>-Bis[\m-2-(1,3-benzothiazol-2-yl)phenolato]-\k^3^<i>N</i>,<i>O</i>:<i>O</i>;\k^3^<i>O</i>:<i>N</i>,<i>O</i>-bis[<i>fac</i>-tricarbonylrhenium(I)]
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.1480(7)
_cell_length_b                   11.6519(5)
_cell_length_c                   15.6329(8)
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.9
_cell_volume                     2941.4(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
PLUTON (Spek, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11735
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.268
_diffrn_reflns_theta_min         2.895
_exptl_absorpt_coefficient_mu    8.423
_exptl_absorpt_correction_T_max  0.38
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.949
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0263P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0601
_reflns_number_gt                2943
_reflns_number_total             3510
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz5204sup1.cif
_cod_data_source_block           II
_cod_database_code               2242065
_shelx_hkl_checksum              49079
_shelx_res_checksum              69559
_cod_database_fobs_code 2242065