Crystal structure of [1,3-bis-(2,4,6-tri-methyl-phen-yl)imidazolidin-2-yl-idene]di-chlorido-(2-{[(2-methoxyeth-yl)(meth-yl)amino]-meth-yl}benzyl-idene)ruth-en-ium.
Mammadova, Gunay Z.; Atioğlu, Zeliha; Akkurt, Mehmet; Grigoriev, Mikhail S.; Volchkov, Nikita S.; Azizova, Asmet N.; Bhattarai, Ajaya; Antonova, Alexandra S.; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 50–53; doi:10.1107/S2056989023010381

data_2022981
_publ_section_title
;
 Crystal structure of
 [1,3-bis-(2,4,6-tri-methyl-phen-yl)imidazolidin-2-yl-idene]di-chlorido-(2-{[(2-methoxyeth-yl)(meth-yl)amino]-meth-yl}benzyl-idene)ruth-en-ium.
;
_journal_issue                   'Pt 1'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              50
_journal_page_last               53
_journal_paper_doi               10.1107/S2056989023010381
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Ru Cl2 (C21 H26 N2) (C12 H17 N O)]'
_chemical_formula_moiety         'C33 H43 Cl2 N3 O Ru'
_chemical_formula_sum            'C33 H43 Cl2 N3 O Ru'
_chemical_formula_weight         669.67
_chemical_name_systematic
'[1,3-Bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]dichlorido(2-{[(2-methoxyethyl)(methyl)amino]methyl}benzylidene)ruthenium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.553(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6801(13)
_cell_length_b                   10.7078(11)
_cell_length_c                   22.035(2)
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.43
_cell_volume                     3150.6(5)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2016/6</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'Bruker Kappa APEXII area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            54060
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.173
_diffrn_reflns_theta_min         2.684
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.576
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9279
_refine_ls_number_restraints     460
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0230P)^2^+2.0327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0702
_reflns_number_gt                7087
_reflns_number_total             9279
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tx2079sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022981.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2022981
_cod_database_fobs_code          2022981
_shelx_estimated_absorpt_t_min   0.768
_shelx_estimated_absorpt_t_max   0.850
_shelx_hkl_checksum              27286
_shelx_res_checksum              41826