Crystal structure of bromido-<i>fac</i>-tricarbonyl[5-phenyl-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>,<i>N</i>']rhenium(I)
Piletska, Kseniia; Domasevitch, Konstantin V.; Shtemenko, Alexander V.; Acta Crystallographica Section E 70 (2014) 587–589; doi:10.1107/S1600536814025604

data_2240261
_publ_section_title
;
 Crystal structure of
 bromido-<i>fac</i>-tricarbonyl[5-phenyl-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>,<i>N</i>']rhenium(I)
;
_journal_coeditor_code           WM5089
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              587
_journal_page_last               589
_journal_paper_doi               10.1107/S1600536814025604
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Re Br (C13 H10 N4) (C O)3]'
_chemical_formula_moiety         'C16 H10 Br N4 O3 Re'
_chemical_formula_sum            'C16 H10 Br N4 O3 Re'
_chemical_formula_weight         572.39
_chemical_name_systematic
Bromido-<i>fac</i>-tricarbonyl[5-phenyl-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>,<i>N</i>']rhenium(I)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.599(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.8082(15)
_cell_length_b                   7.2521(4)
_cell_length_c                   24.386(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      3.00
_cell_volume                     3421.5(5)
_computing_cell_refinement
;
IPDS (Stoe & Cie, 2001)
;
_computing_data_collection
;
IPDS (Stoe & Cie, 2001)
;
_computing_data_reduction
;
IPDS (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
DIAMOND  (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe Imaging plate diffraction system'
_diffrn_measurement_method       '\f oscillation scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14578
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.026
_diffrn_reflns_theta_min         3.000
_exptl_absorpt_coefficient_mu    9.462
_exptl_absorpt_correction_T_max  0.3845
_exptl_absorpt_correction_T_min  0.3193
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-RED</i> and <i>X-SHAPE</i>; Stoe & Cie, 2001)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.034
_refine_diff_density_min         -1.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0496
_reflns_number_gt                2844
_reflns_number_total             4092
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5089sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        3421.5(4)
_cod_database_code               2240261
_cod_database_fobs_code          2240261
_shelx_estimated_absorpt_t_min   0.351
_shelx_estimated_absorpt_t_max   0.423
_shelx_hkl_checksum              69790
_shelx_res_checksum              82062