Crystal structure of <i>trans</i>-bis{4-bromo-<i>N</i>-[(pyridin-2-yl)methylidene]aniline-κ^2^<i>N</i>,<i>N</i>'}dichloridoruthenium(II)
Chainok, Kittipong; Kielar, Filip; Acta Crystallographica Section E 71 (2015) 1067–1069; doi:10.1107/S205698901501556X

data_2241028
_publ_section_title
;
 Crystal structure of
 <i>trans</i>-bis{4-bromo-<i>N</i>-[(pyridin-2-yl)methylidene]aniline-\k^2^<i>N</i>,<i>N</i>'}dichloridoruthenium(II)
;
_journal_coeditor_code           WM5204
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1067
_journal_page_last               1069
_journal_paper_doi               10.1107/S205698901501556X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Ru Cl2 (C12 H9 Br N2)]'
_chemical_formula_moiety         'C24 H18 Br2 Cl2 N4 Ru'
_chemical_formula_sum            'C24 H18 Br2 Cl2 N4 Ru'
_chemical_formula_weight         694.21
_chemical_name_systematic
;
<i>trans</i>-Bis{4-bromo-<i>N</i>-[(pyridin-2-yl)methylidene]aniline-\
\k^2^<i>N</i>,<i>N</i>'}dichloridoruthenium(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.091(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3270(7)
_cell_length_b                   13.3114(7)
_cell_length_c                   7.9673(4)
_cell_measurement_reflns_used    4475
_cell_measurement_temperature    296
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      3.01
_cell_volume                     1287.13(12)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
;
publCIF (Westrip, 2010) and enCIFer (Allen <i>et al.</i>, 2004)
;
_computing_structure_refinement
;
SHELXL2007 (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      296.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15951
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.554
_diffrn_reflns_theta_min         3.014
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.941
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2014)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.963
_refine_diff_density_min         -1.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0854P)^2^+2.5770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                1844
_reflns_number_total             2391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5204sup1.cif
_cod_data_source_block           I
_cod_database_code               2241028
_shelx_estimated_absorpt_t_min   0.427
_shelx_estimated_absorpt_t_max   0.537
_shelx_hkl_checksum              83622
_shelx_res_checksum              6907
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