Crystal structure of bromido-<i>fac</i>-tricarbon-yl[5-(3,4,5-tri-meth-oxy-phen-yl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ<sup>2</sup><i>N</i><sup>2</sup>,<i>N</i><sup>3</sup>]rhenium(I) methanol monosolvate.
Kharlova, Marharyta I.; Piletska, Kseniia O.; Domasevitch, Kostiantyn V.; Shtemenko, Alexander V.; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 484–487; doi:10.1107/S2056989017003371

data_2311361
_publ_section_title
;
 Crystal structure of
 bromido-<i>fac</i>-tricarbon-yl[5-(3,4,5-tri-meth-oxy-phen-yl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-\k<sup>2</sup><i>N</i><sup>2</sup>,<i>N</i><sup>3</sup>]rhenium(I)
 methanol monosolvate.
;
_journal_coeditor_code           WM5372
_journal_issue                   'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              484
_journal_page_last               487
_journal_paper_doi               10.1107/S2056989017003371
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Re Br (C16 H16 N4 O3) (C O)3], C H4 O'
_chemical_formula_moiety         'C19 H16 Br N4 O6 Re, C H4 O'
_chemical_formula_sum            'C20 H20 Br N4 O7 Re'
_chemical_formula_weight         694.51
_chemical_name_systematic
;Bromido-<i>fac</i>-tricarbonyl[5-(3,4,5-trimethoxyphenyl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]rhenium(I) methanol
monosolvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                69.073(6)
_cell_angle_beta                 75.593(7)
_cell_angle_gamma                61.409(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9569(6)
_cell_length_b                   11.0012(6)
_cell_length_c                   11.9738(7)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.43
_cell_volume                     1178.37(14)
_computing_cell_refinement
;
IPDS (Stoe & Cie, 2000)
;
_computing_data_collection
;
IPDS (Stoe & Cie, 2000)
;
_computing_data_reduction
;
IPDS (Stoe & Cie, 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation 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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22150
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.43
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.899
_exptl_absorpt_correction_T_max  0.4243
_exptl_absorpt_correction_T_min  0.3252
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>X-RED</i> and <i>X-SHAPE</i>; Stoe & Cie, 1999)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.981
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0070P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0339
_reflns_number_gt                4658
_reflns_number_total             5649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm5372sup1.cif
_cod_data_source_block           I
_cod_database_code               2311361