[(1<i>R</i>)-3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-onato-κ^2^<i>O</i>,<i>O</i>']chlorido(η^6^-<i>p</i>-cymene)ruthenium(II)
Harrad, Mohamed Anouar; Valerga, Pedro; Puerta, M. Carmen; Ali, Mustapha Ait; El Firdoussi, Larbi; Karim, Abdellah; Acta Crystallographica Section E 66 (2010) m281–; doi:10.1107/S1600536810005015

data_2225211
_publ_section_title
'[(1<i>R</i>)-3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-onato-\k^2^<i>O</i>,<i>O</i>']chlorido(\h^6^-<i>p</i>-cymene)ruthenium(II)'
_journal_coeditor_code           CV2696
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m281
_journal_paper_doi               10.1107/S1600536810005015
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru Cl (C10 H14) (C17 H19 O2)]'
_chemical_formula_moiety         'C27 H33 Cl O2 Ru'
_chemical_formula_sum            'C27 H33 Cl O2 Ru'
_chemical_formula_weight         526.05
_chemical_name_systematic
'[(1<i>R</i>)-3-Benzoyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-onato-\k^2^<i>O</i>,<i>O</i>']chlorido(\h^6^-<i>p</i>-cymene)ruthenium(II)'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                108.13(3)
_cell_angle_beta                 97.62(3)
_cell_angle_gamma                102.54(3)
_cell_formula_units_Z            2
_cell_length_a                   9.833(2)
_cell_length_b                   10.572(2)
_cell_length_c                   12.785(3)
_cell_measurement_reflns_used    7193
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.560
_cell_measurement_theta_min      2.461
_cell_volume                     1203.9(6)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10110
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        -0.0017
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.339
_refine_ls_abs_structure_details 'Flack (1983), 2564 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     547
_refine_ls_number_reflns         7861
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0375P)^2^+2.2953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                7619
_reflns_number_total             7861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2696.cif
_cod_data_source_block           I
_cod_database_code               2225211
_cod_database_fobs_code          2225211