Bromidotricarbonyl[2-phenyl-5-(pyridin-2-yl-κ<i>N</i>)-1,3,4-oxadiazole-κ<i>N</i>^4^]rhenium(I) dichloromethane monosolvate
Shi, Lin-Fang; Si, Zhen-Jun; Li, Yan-Wei; Cao, Hua-Ru; Guan, Ying; Acta Crystallographica Section E 67 (2011) m88–m89; doi:10.1107/S1600536810052360

data_2228831
_publ_section_title
;
 Bromidotricarbonyl[2-phenyl-5-(pyridin-2-yl-\k<i>N</i>)-1,3,4-oxadiazole-\k<i>N</i>^4^]rhenium(I)
 dichloromethane monosolvate
;
_journal_coeditor_code           NK2078
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m88
_journal_page_last               m89
_journal_paper_doi               10.1107/S1600536810052360
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Re Br (C13 H9 N3 O) (C O)3], C H2 Cl2'
_chemical_formula_moiety         'C16 H9 Br N3 O4 Re, C H2 Cl2'
_chemical_formula_sum            'C17 H11 Br Cl2 N3 O4 Re'
_chemical_formula_weight         658.30
_chemical_name_systematic
;
Bromidotricarbonyl[2-phenyl-5-(pyridin-2-yl-\k<i>N</i>)-1,3,4-oxadiazole-
\k<i>N</i>^4^]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-2008
_cell_angle_alpha                90.00
_cell_angle_beta                 99.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.492(3)
_cell_length_b                   19.513(4)
_cell_length_c                   16.835(3)
_cell_measurement_reflns_used    4631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.475
_cell_measurement_theta_min      2.26
_cell_volume                     4047.9(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (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 area-detector'
_diffrn_measurement_method       \w
_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  0.1038
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19615
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    8.270
_exptl_absorpt_correction_T_max  0.409
_exptl_absorpt_correction_T_min  0.229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.199
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.108
_refine_diff_density_max         2.883
_refine_diff_density_min         -1.440
_refine_ls_extinction_coef       0.00089(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXS97(Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4631
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0507P)^2^+6.9046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                3992
_reflns_number_total             4631
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nk2078.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228831
_cod_database_fobs_code          2228831