(Acetonitrile){2,6-bis[1-(2-ethyl-6-methylphenylimino)ethyl]pyridine}dichlororuthenium(II) dichloromethane hemisolvate: a chain of edge-fused <i>R</i>~6~^6^(24) rings
Özdemir, Namık; Dinçer, Muharrem; Dayan, Osman; Çetinkaya, Bekir; Acta Crystallographica Section C 63 (2007) m77–m80; doi:10.1107/S0108270107001266

data_2015815
_publ_section_title
;(Acetonitrile){2,6-bis[1-(2-ethyl-6-methylphenylimino)ethyl]pyridine}dichlororuthenium(II)
 dichloromethane hemisolvate: a chain of edge-fused <i>R</i>~6~^6^(24) rings
;
_journal_coeditor_code           SK3081
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m77
_journal_page_last               m80
_journal_paper_doi               10.1107/S0108270107001266
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ru Cl2 (C2 H3 N) (C27 H31 N3)] , 0.5C H2 Cl2'
_chemical_formula_moiety         'C29 H34 Cl2 N4 Ru , 0.5C H2 Cl2'
_chemical_formula_sum            'C29.5 H35 Cl3 N4 Ru'
_chemical_formula_weight         653.04
_chemical_name_systematic
;
(Acetonitrile){2,6-bis[1-(2-ethyl-6-
methylphenylimino)ethyl]pyridine}dichlororuthenium(II) dichloromethane
hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.246(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.385(2)
_cell_length_b                   12.4151(7)
_cell_length_c                   16.5874(11)
_cell_measurement_reflns_used    35511
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      1.77
_cell_volume                     6360.2(7)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0913
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43963
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.484
_refine_ls_extinction_coef       0.000167(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6268
_refine_ls_number_restraints     318
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0844P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                3804
_reflns_number_total             6268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3081.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2015815
_cod_database_fobs_code          2015815