(Acetonitrile){2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine}dichloridoruthenium(II) dichloromethane solvate
Özdemir, Namık; Dinçer, Muharrem; Dayan, Osman; Çetinkaya, Bekir; Acta Crystallographica Section C 63 (2007) m407–m409; doi:10.1107/S0108270107036669

data_2016131
_publ_section_title
;(Acetonitrile){2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine}dichloridoruthenium(II)
 dichloromethane solvate
;
_journal_coeditor_code           BG3047
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m407
_journal_page_last               m409
_journal_paper_doi               10.1107/S0108270107036669
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ru Cl2 (C2 H3 N) (C27 H31 N3)] , C H2 Cl2'
_chemical_formula_moiety         'C29 H34 Cl2 N4 Ru , C H2 Cl2'
_chemical_formula_sum            'C30 H36 Cl4 N4 Ru'
_chemical_formula_weight         695.50
_chemical_name_systematic
;
(Acetonitrile){2,6-bis[1-(2,4,6-trimethylphenylimino)ethyl]pyridine}\
dicholoridoruthenium(II) dichloromethane solvate
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 133.017(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4002(7)
_cell_length_b                   14.5478(7)
_cell_length_c                   21.0119(10)
_cell_measurement_reflns_used    50986
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.93
_cell_volume                     3218.4(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48037
_diffrn_reflns_theta_full        27.79
_diffrn_reflns_theta_max         27.79
_diffrn_reflns_theta_min         1.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.8607
_exptl_absorpt_correction_T_min  0.5262
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.001
_refine_diff_density_min         -1.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0589
_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^)+(0.0943P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                4762
_reflns_number_total             7572
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3047.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016131
_cod_database_fobs_code          2016131