Bromidotricarbonyl[2-(pyridin-2-yl-κ<i>N</i>)-5-<i>p</i>-tolyl-1,3,4-oxadiazole-κ<i>N</i>^3^]rhenium(I) dichloromethane monosolvate
Shi, Lin-Fang; Li, Yan-wei; Si, Zhen-jun; Guan, Ying; Cao, Hua-ru; Acta Crystallographica Section E 67 (2011) m9–m10; doi:10.1107/S160053681004969X

data_2228730
_publ_section_title
;
 Bromidotricarbonyl[2-(pyridin-2-yl-\k<i>N</i>)-5-<i>p</i>-tolyl-1,3,4-oxadiazole-\k<i>N</i>^3^]rhenium(I)
 dichloromethane monosolvate
;
_journal_coeditor_code           HB5758
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m9
_journal_page_last               m10
_journal_paper_doi               10.1107/S160053681004969X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Re Br (C14 H11 N3 O) (C O)3], C H2 Cl2'
_chemical_formula_moiety         'C18 H13 Br Cl2 N3 O4 Re'
_chemical_formula_sum            'C18 H13 Br Cl2 N3 O4 Re'
_chemical_formula_weight         672.32
_chemical_name_systematic
;
Bromidotricarbonyl[2-(pyridin-2-yl-\k<i>N</i>)-5-<i>p</i>-tolyl-1,3,4-
oxadiazole \k<i>N</i>^3^]rhenium(I) dichloromethane monosolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.77(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.590(3)
_cell_length_b                   19.621(4)
_cell_length_c                   17.660(4)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      3.14
_cell_volume                     4270.8(17)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega 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  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20653
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        >10
_exptl_absorpt_coefficient_mu    7.841
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.069
_refine_diff_density_min         -2.884
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+4.5560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                4254
_reflns_number_total             4847
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5758.cif
_cod_data_source_block           I
_cod_original_cell_volume        4270.8(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228730
_cod_database_fobs_code          2228730