Chloro(η^6^-<i>p</i>-cymene)[(1<i>R</i>)-(+)-3-(4-methoxybenzoyl)camphor(1‒)-κ^2^<i>O</i>,<i>O</i>']ruthenium(II)
Ait Ali, Mustapha; Karim, Abdallah; Castanet, Yves; Mortreux, Andre; Mentré, Olivier; Acta Crystallographica Section E 62 (2006) m3160–m3162; doi:10.1107/S1600536806044655

data_2211532
_publ_section_title
Chloro(\h^6^-<i>p</i>-cymene)[(1<i>R</i>)-(+)-3-(4-methoxybenzoyl)camphor(1--)-\k^2^<i>O</i>,<i>O</i>']ruthenium(II)
_journal_coeditor_code           NG2131
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3160
_journal_page_last               m3162
_journal_paper_doi               10.1107/S1600536806044655
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru (C18 H21 O3) Cl (C10 H14)]'
_chemical_formula_moiety         'C28 H35 Cl O3 Ru'
_chemical_formula_sum            'C28 H35 Cl O3 Ru'
_chemical_formula_weight         556.08
_chemical_name_common            'Ru(II) complexe'
_chemical_name_systematic
;
Chloro(\h^6^-p-cymene)[(1R)-(+)-3-(4-methoxybenzoyl)camphor(1-)-
\k^2^O,O']ruthenium(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2635(11)
_cell_length_b                   12.5518(16)
_cell_length_c                   25.020(3)
_cell_measurement_reflns_used    2706
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.803
_cell_measurement_theta_min      3.235
_cell_volume                     2595.1(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-PLus
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       \w
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            17420
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.92510
_exptl_absorpt_correction_T_min  0.88928
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Sheldrick, 1997b)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
Crystal face indices and distances (mm) from refrence point
    0   0    1    0.075
    0   0   -1    0.075
    0   1    0    0.150
    0   -1   0    0.170
    1   0    0    0.060
   -1   0    0    0.060
   -1   0    2    0.075
    1   0   -2    0.080
   -1   2    1    0.113
    0   2    1    0.130
;
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.357
_refine_ls_abs_structure_details 'Flack (1983), 1941 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0362
_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^)+(0.052P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                3969
_reflns_number_total             4540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ng2131.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P21 21 21'
_cod_database_code               2211532
_cod_database_fobs_code          2211532