Bromidotricarbonyl[4-iodo-<i>N</i>-(pyridin-2-ylmethylidene)aniline-κ^2^<i>N</i>,<i>N</i>']rhenium(I)
Dehghanpour, Saeed; Mahmoudi, Ali; Acta Crystallographica Section E 66 (2010) m1335–; doi:10.1107/S1600536810037104

data_2227516
_publ_section_title
;
 Bromidotricarbonyl[4-iodo-<i>N</i>-(pyridin-2-ylmethylidene)aniline-\k^2^<i>N</i>,<i>N</i>']rhenium(I)
;
_journal_coeditor_code           HB5621
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1335
_journal_paper_doi               10.1107/S1600536810037104
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Re Br (C12 H9 I N2) (C O)3]'
_chemical_formula_moiety         'C15 H9 Br I N2 O3 Re'
_chemical_formula_sum            'C15 H9 Br I N2 O3 Re'
_chemical_formula_weight         658.25
_chemical_name_systematic
;
Bromidotricarbonyl[4-iodo-<i>N</i>-(pyridin-2-ylmethylidene)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                75.202(2)
_cell_angle_beta                 80.885(3)
_cell_angle_gamma                84.668(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8850(4)
_cell_length_b                   9.0239(4)
_cell_length_c                   10.9736(4)
_cell_measurement_reflns_used    9719
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     838.64(6)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_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            9719
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.65
_exptl_absorpt_coefficient_mu    11.482
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SORTAV; Blessing, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.740
_refine_diff_density_min         -2.798
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3796
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0591P)^2^+1.7708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1077
_reflns_number_gt                3256
_reflns_number_total             3796
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5621.cif
_cod_data_source_block           I
_cod_database_code               2227516
_cod_database_fobs_code          2227516