Bromidotricarbonyl[4-chloro-<i>N</i>-(2-pyridylmethylidene)aniline-κ^2^<i>N</i>,<i>N</i>']rhenium(I)
Khalaj, Mehdi; Dehghanpour, Saeed; Aleeshah, Roghaieh; Mahmoudi, Ali; Acta Crystallographica Section E 66 (2010) m1647–; doi:10.1107/S1600536810044211

data_2228319
_publ_section_title
;
 Bromidotricarbonyl[4-chloro-<i>N</i>-(2-pyridylmethylidene)aniline-\k^2^<i>N</i>,<i>N</i>']rhenium(I)
;
_journal_coeditor_code           GK2300
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1647
_journal_paper_doi               10.1107/S1600536810044211
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Re Br (C12 H9 Cl N2) (C O)3]'
_chemical_formula_moiety         'C15 H9 Br Cl N2 O3 Re'
_chemical_formula_sum            'C15 H9 Br Cl N2 O3 Re'
_chemical_formula_weight         566.80
_chemical_name_systematic
;
Bromidotricarbonyl[4-chloro-<i>N</i>-(2-pyridylmethylidene)aniline-
\k^2^<i>N</i>,<i>N'</i>]rhenium(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.691(5)
_cell_angle_beta                 83.001(5)
_cell_angle_gamma                81.808(5)
_cell_formula_units_Z            2
_cell_length_a                   8.6559(8)
_cell_length_b                   8.9037(8)
_cell_length_c                   10.9442(9)
_cell_measurement_reflns_used    8206
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.7
_cell_volume                     805.65(12)
_computing_cell_refinement       'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        'DENZO--SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8206
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    10.201
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.447
_refine_diff_density_min         -2.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0524
_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^)+(0.0437P)^2^+4.4525P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                2722
_reflns_number_total             3651
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2300.cif
_cod_data_source_block           I
_cod_database_code               2228319
_cod_database_fobs_code          2228319