μ-Pyrazine-2,5-dicarboxylato-bis[chlorido(η^6^-<i>p</i>-cymene)ruthenium(II)] <i>tert</i>-butanol disolvate
Sanchez Ballester, Noelia M.; Elsegood, Mark R. J.; Smith, Martin B.; Acta Crystallographica Section E 64 (2008) m309–m310; doi:10.1107/S1600536808000202

data_2217435
_publ_section_title
;\m-Pyrazine-2,5-dicarboxylato-bis[chlorido(\h^6^-<i>p</i>-cymene)ruthenium(II)]
 <i>tert</i>-butanol disolvate
;
_journal_coeditor_code           BV2088
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m309
_journal_page_last               m310
_journal_paper_doi               10.1107/S1600536808000202
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Ru2 (C10 H14)2 (C6 H2 N2 O4) Cl2], 2(C4 H10 O)'
_chemical_formula_moiety         'C26 H30 Cl2 N2 O4 Ru2, 2(C4 H10 O)'
_chemical_formula_sum            'C34 H50 Cl2 N2 O6 Ru2'
_chemical_formula_weight         855.80
_chemical_name_systematic
;\m-Pyrazine-2,5-dicarboxylato-bis[chlorido(\h^6^-<i>p</i>-cymene)ruthenium(II)]
<i>tert</i>-butanol
 disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.465(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8483(2)
_cell_length_b                   11.3968(3)
_cell_length_c                   16.3448(3)
_cell_measurement_reflns_used    4336
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1833.93(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT or APEX2 (Bruker, 2000)?'
_computing_data_collection
'COLLECT (Hooft, 1998) or APEX2 (Bruker, 2000)?'
_computing_data_reduction        'DENZO and COLLECT or APEX2 (Bruker, 2000)?'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material
'SHELXTL (Sheldrick, 2001) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 4090x4096pixels/62x62mm
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker Nonius APEXII CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18492
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.781
_refine_diff_density_min         -1.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+10.5824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1147
_reflns_number_gt                3594
_reflns_number_total             4195
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2088.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217435
_cod_database_fobs_code          2217435