<i>cis</i>-Dichlorido(1,3-dimesitylimidazolidin-2-ylidene)(2-formylbenzylidene-κ^2^<i>C</i>,<i>O</i>)ruthenium diethyl ether solvate
Slugovc, Christian; Perner, Bernhard; Stelzer, Franz; Mereiter, Kurt; Acta Crystallographica Section E 66 (2010) m154–m155; doi:10.1107/S1600536810000826

data_2224874
_publ_section_title
;<i>cis</i>-Dichlorido(1,3-dimesitylimidazolidin-2-ylidene)(2-formylbenzylidene-\k^2^<i>C</i>,<i>O</i>)ruthenium
 diethyl ether solvate
;
_journal_coeditor_code           BT5164
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m154
_journal_page_last               m155
_journal_paper_doi               10.1107/S1600536810000826
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru Cl2 (C8 H6 O) (C21 H26 N2)], C4 H10 O'
_chemical_formula_moiety         'C29 H32 Cl2 N2 O Ru, C4 H10 O'
_chemical_formula_sum            'C33 H42 Cl2 N2 O2 Ru'
_chemical_formula_weight         670.66
_chemical_name_common            '932 [RuCl2(=CH-Ph-CH=O)(H2Im-Mes2)].Et2O'
_chemical_name_systematic
;
<i>cis</i>-Dichlorido(1,3-dimesitylimidazolidin-2-ylidene)(2-
formylbenzylidene-\k^2^<i>C</i>,<i>O</i>)ruthenium
;
_space_group_IT_number           116
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2c'
_symmetry_space_group_name_H-M   'P -4 c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.8603(4)
_cell_length_b                   19.8603(4)
_cell_length_c                   15.6582(7)
_cell_measurement_reflns_used    8875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.29
_cell_volume                     6176.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT, SADABS and XPREP (Bruker, 2003)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>,
2004), PLATON (Spek, 2009)
and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90504
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.60
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.311
_refine_ls_abs_structure_details 'Flack (1983), 4175 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0309P)^2^+1.9302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0668
_reflns_number_gt                7306
_reflns_number_total             8992
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5164.cif
_cod_data_source_block           I
_cod_database_code               2224874
_cod_database_fobs_code          2224874