(<i>OC</i>-6-13)-Bis[5-bromo-2-(4-bromophenyldiazenyl)phenyl]dicarbonylruthenium(II) with mutually <i>trans</i> <i>N</i>-donor atoms
Anthony C. Willis; Waleed K. Mahdi; Mark G. Humphrey; Acta Crystallographica Section E 62 (2006) m118–m119; doi:10.1107/S1600536805041358

data_2207734
_publ_section_title
;(<i>OC</i>-6-13)-Bis[5-bromo-2-(4-bromophenyldiazenyl)phenyl]dicarbonylruthenium(II)
 with mutually <i>trans</i> <i>N</i>-donor atoms
;
_journal_coeditor_code           CF6479
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m118
_journal_page_last               m119
_journal_paper_doi               10.1107/S1600536805041358
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru (C12 H7 Br2 N2)2 (C O)2]'
_chemical_formula_moiety         'C26 H14 Br4 N4 O2 Ru'
_chemical_formula_sum            'C26 H14 Br4 N4 O2 Ru'
_chemical_formula_weight         835.11
_chemical_name_systematic
;
(OC-6-32)-Bis[5-bromo-2-(4-bromophenyldiazenyl)phenyl]dicarbonylruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.1760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5277(2)
_cell_length_b                   12.4006(3)
_cell_length_c                   15.6585(2)
_cell_measurement_reflns_used    32959
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2622.70(8)
_computing_cell_refinement
;
DENZO/SCALEPACK (Otwinowski & Minor, 1997)
;
_computing_data_collection
;
COLLECT (Nonius, 1997)
;
_computing_data_reduction
;
DENZO/SCALEPACK
;
_computing_molecular_graphics
;
ORTEPII (Johnson, 1976) in TEXSAN (Molecular Structure Corporation,
1997)
;
_computing_publication_material
;
CRYSTALS
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>,  1994)
;
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Nonius KappaCCD
;
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49588
_diffrn_reflns_theta_full        27.478
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.286
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    6.725
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Coppens, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.95
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0872
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.002024
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[1.39T~0~(x)-0.108T~1~(x)+0.987T~2~(x)]
where T~i~ are Chebychev polynomials and x = F~c~/F~max~
(Prince, 1982; Watkin, 1994)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0348
_refine_ls_wR_factor_gt          0.0284
_refine_ls_wR_factor_ref         0.0284
_reflns_number_gt                4200
_reflns_number_total             5998
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6479.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207734
_cod_database_fobs_code          2207734