Dichlorido[1-(2-chloroethyl)-3-(pyridin-4-ylmethyl-κ<i>N</i>)urea](η^6^-hexamethylbenzene)ruthenium(II) chloroform monosolvate
Auzias, Mathieu; Süss-Fink, Georg; Therrien, Bruno; Acta Crystallographica Section E 67 (2011) m1613–; doi:10.1107/S1600536811043728

data_2232231
_publ_section_title
;
 Dichlorido[1-(2-chloroethyl)-3-(pyridin-4-ylmethyl-\k<i>N</i>)urea](\h^6^-hexamethylbenzene)ruthenium(II)
 chloroform monosolvate
;
_journal_coeditor_code           FF2037
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1613
_journal_paper_doi               10.1107/S1600536811043728
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Ru Cl2 (C12 H18) (C9 H12 Cl1 N3 O)], C H Cl3'
_chemical_formula_moiety         'C21 H30 Cl3 N3 O Ru, C H Cl3'
_chemical_formula_sum            'C22 H31 Cl6 N3 O Ru'
_chemical_formula_weight         667.27
_chemical_name_systematic
;
Dichlorido[1-(2-chloroethyl)-3-(pyridin-4-ylmethyl-\k<i>N</i>)urea](\h^6^-
hexamethylbenzene)ruthenium(II) chloroform monosolvate
;
_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                 116.026(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0947(16)
_cell_length_b                   13.3402(10)
_cell_length_c                   15.4847(16)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.05
_cell_volume                     2801.9(5)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART 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  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21527
_diffrn_reflns_theta_full        26.16
_diffrn_reflns_theta_max         26.16
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.152
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0508P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3710
_reflns_number_total             5514
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ff2037.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232231
_cod_database_fobs_code          2232231