<i>trans</i>-Dichloridotetrapyrazineruthenium(II) dichloromethane disolvate
Nesterov, Vladimir N.; Khan, Wajiha; Rangel, Alexandra E.; Smucker, Bradley W.; Acta Crystallographica Section E 68 (2012) m1193–; doi:10.1107/S1600536812035817

data_2236659
_publ_section_title
;
 <i>trans</i>-Dichloridotetrapyrazineruthenium(II) dichloromethane
 disolvate
;
_journal_coeditor_code           TK5139
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1193
_journal_paper_doi               10.1107/S1600536812035817
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Ru Cl2 (C4 H4 N2)4], 2C H2 Cl2'
_chemical_formula_moiety         'C16 H16 Cl2 N8 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C18 H20 Cl6 N8 Ru'
_chemical_formula_weight         662.19
_chemical_name_systematic
;
<i>trans</i>-Dichloridotetrapyrazineruthenium(II) dichloromethane
disolvate
;
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3059(2)
_cell_length_b                   7.3059(2)
_cell_length_c                   47.3659(16)
_cell_measurement_reflns_used    8671
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.82
_cell_volume                     2528.21(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            15409
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.9079
_exptl_absorpt_correction_T_min  0.8817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 1996)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.376
_refine_ls_abs_structure_details 'Flack (1983), 508 Friedel pairs'
_refine_ls_abs_structure_Flack   0.26(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+2.5400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0398
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                1363
_reflns_number_total             1399
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5139.cif
_cod_data_source_block           I
_cod_original_cell_volume        2528.21(14)
_cod_database_code               2236659
_cod_database_fobs_code          2236659