Crystal structure of (2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(3,5-di-<i>tert</i>-butyl-<i>o</i>-benzoquinonato-κ^2^<i>O</i>,<i>O</i>')ruthenium(II)
Faizi, Md. Serajul Haque; Ali, Akram; Potaskalov, Vadim A.; Acta Crystallographica Section E 73 (2017) 459–462; doi:10.1107/S205698901700281X

data_2242038
_publ_section_title
;
 Crystal structure of
 (2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(3,5-di-<i>tert</i>-butyl-<i>o</i>-benzoquinonato-\k^2^<i>O</i>,<i>O</i>')ruthenium(II)
;
_journal_coeditor_code           IS5467
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              459
_journal_page_last               462
_journal_paper_doi               10.1107/S205698901700281X
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Ru (C14 H20 O2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C38 H48 N2 O4 Ru'
_chemical_formula_sum            'C38 H48 N2 O4 Ru'
_chemical_formula_weight         697.85
_chemical_name_systematic
(2,2'-Bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(3,5-di-<i>tert</i>-butyl-<i>o</i>-benzoquinonato-\k^2^<i>O</i>,<i>O</i>')ruthenium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                76.583(5)
_cell_angle_beta                 83.238(5)
_cell_angle_gamma                85.777(5)
_cell_formula_units_Z            2
_cell_length_a                   10.125(5)
_cell_length_b                   10.325(5)
_cell_length_c                   17.419(5)
_cell_measurement_reflns_used    1535
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.030
_cell_volume                     1756.9(13)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
SMART (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenberg & Putz, 2006)
;
_computing_publication_material
;
DIAMOND (Brandenberg & Putz, 2006)
;
_computing_structure_refinement
;
<i>SHELXL2014/6</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       /w-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  0.0325
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8836
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.030
_exptl_absorpt_coefficient_mu    0.487
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.9016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.480
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0802P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                4508
_reflns_number_total             6058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            is5467sup1.cif
_cod_data_source_block           I
_cod_database_code               2242038
_shelx_estimated_absorpt_t_min   0.905
_shelx_estimated_absorpt_t_max   0.939
_shelx_hkl_checksum              4900
_shelx_res_checksum              58193
_cod_database_fobs_code 2242038