Crystal structure of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlorido{2-[1-(dimethylamino)ethyl]benzylidene}ruthenium including an unknown solvate
Polyanskii, Kirill B.; Alekseeva, Kseniia A.; Kumandin, Pavel A.; Atioğlu, Zeliha; Akkurt, Mehmet; Toze, Flavien A. A.; Acta Crystallographica Section E 75 (2019) 342–345; doi:10.1107/S2056989019001725

data_2242843
_publ_section_title
;
 Crystal structure of
 [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlorido{2-[1-(dimethylamino)ethyl]benzylidene}ruthenium
 including an unknown solvate
;
_journal_coeditor_code           HB7792
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              342
_journal_page_last               345
_journal_paper_doi               10.1107/S2056989019001725
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ru Cl2 (C21 H26 N2) (C11 H15 N)]'
_chemical_formula_moiety         'C32 H41 Cl2 N3 Ru'
_chemical_formula_sum            'C32 H41 Cl2 N3 Ru'
_chemical_formula_weight         639.65
_chemical_name_systematic
'[1,3-Bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlorido{2-[1-(dimethylamino)ethyl]benzylidene}ruthenium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 131.781(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.8175(17)
_cell_length_b                   10.5633(5)
_cell_length_c                   24.0946(11)
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.60
_cell_volume                     6797.9(6)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21100
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.141
_diffrn_reflns_theta_min         2.992
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         7485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+3.4409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                5440
_reflns_number_total             7485
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7792sup1.cif
_cod_data_source_block           I
_cod_database_code               2242843
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.877
_shelx_hkl_checksum              33306
_shelx_res_checksum              26027
_shelx_fab_checksum              55375
_cod_database_fobs_code 2242843