Chlorido(η^6^-<i>p</i>-cymene)[6-(2-hydroxyphenyl)-2,2'-bipyridine]ruthenium(II) chloride chloroform solvate
Zhou, Hao-Fei; Bian, Zu-Qiang; Liu, Zhi-Wei; Huang, Chun-Hui; Zhao, Yong-Liang; Acta Crystallographica Section E 63 (2007) m1851–m1852; doi:10.1107/S1600536807023975

data_2214440
_publ_section_title
;Chlorido(\h^6^-<i>p</i>-cymene)[6-(2-hydroxyphenyl)-2,2'-bipyridine]ruthenium(II)
 chloride chloroform solvate
;
_journal_coeditor_code           XU2245
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1851
_journal_page_last               m1852
_journal_paper_doi               10.1107/S1600536807023975
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ru Cl (C10 H14) (C16 H12 N2 O)] Cl, C H Cl3'
_chemical_formula_moiety         'C26 H26 Cl N2 O Ru +, Cl -, C H Cl3'
_chemical_formula_sum            'C27 H27 Cl5 N2 O Ru'
_chemical_formula_weight         673.83
_chemical_name_systematic
;[6-(2-Hydroxyphenyl)-2,2'-bipyridine]chloro(\h^6^-<i>p</i>-cymene)ruthenium(II)
chloride
 chloroform solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                105.406(3)
_cell_angle_beta                 109.022(2)
_cell_angle_gamma                102.663(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2135(14)
_cell_length_b                   12.8915(19)
_cell_length_c                   13.527(2)
_cell_measurement_reflns_used    4697
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     1379.5(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'CrystalStructure  (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12987
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.9
_diffrn_reflns_theta_min         1.7
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       0.0062(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6455
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.034
_refine_ls_R_factor_gt           0.026
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.063
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                5056
_reflns_number_total             6455
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2245.cif
_cod_data_source_block           I
_cod_original_cell_volume        1379.4(4)
_cod_database_code               2214440
_cod_database_fobs_code          2214440