(<i>OC</i>-6-32)-Bis[5-bromo-2-(4-bromophenyldiazenyl)phenyl]dicarbonylruthenium(II)
Anthony C. Willis; Waleed K. Mahdi; Mark G. Humphrey; Acta Crystallographica Section E 62 (2006) m116–m117; doi:10.1107/S1600536805041322

data_2207733
_publ_section_title
(<i>OC</i>-6-32)-Bis[5-bromo-2-(4-bromophenyldiazenyl)phenyl]dicarbonylruthenium(II)
_journal_coeditor_code           CF6478
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m116
_journal_page_last               m117
_journal_paper_doi               10.1107/S1600536805041322
_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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.7678(19)
_cell_angle_beta                 73.2924(18)
_cell_angle_gamma                75.651(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7137(4)
_cell_length_b                   11.5618(4)
_cell_length_c                   11.7896(5)
_cell_measurement_reflns_used    28902
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     1343.03(9)
_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 0.996
_diffrn_measured_fraction_theta_max 0.994
_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       13
_diffrn_reflns_limit_h_min       -13
_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            28902
_diffrn_reflns_theta_full        26.954
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.368
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    6.566
_exptl_absorpt_correction_T_max  0.295
_exptl_absorpt_correction_T_min  0.171
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_exptl_absorpt_process_details
;
Gaussian (Coppens, 1970) implemented in maXus (Mackay <i>et al.</i>,
2000)
;
_exptl_crystal_colour            red
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_exptl_crystal_F_000             796
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_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.58
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1611
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000786
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = [1-(F~o~-F~c~)^2^/36\s^2^(F)]^2^/[3.3T~0~(x)-2.25T~1~(x)+2.27T~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         0.0352
_refine_ls_wR_factor_gt          0.0311
_refine_ls_wR_factor_ref         0.0311
_reflns_number_gt                4348
_reflns_number_total             6138
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cf6478.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2207733
_cod_database_fobs_code          2207733