(η6-Benzene)chlorido[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato]ruthenium(II)
Kelani, Monsuru T.; Muller, Alfred; Lammertsma, Koop; IUCrData 9 (2024) x240720–; doi:10.1107/S241431462400720X

data_1572202
_publ_section_title
;
 (\h6-Benzene)chlorido[(S)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato]ruthenium(II)
;
_journal_coeditor_code           ZL4075
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x240720
_journal_paper_doi               10.1107/S241431462400720X
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac          '[Ru (C12 H14 N O2) Cl (C6 H6)]'
_chemical_formula_moiety         'C18 H20 Cl N O2 Ru'
_chemical_formula_sum            'C18 H20 Cl N O2 Ru'
_chemical_formula_weight         418.87
_chemical_name_systematic
(\h^6^-Benzene)chlorido[(<i>S</i>)-2-(4-isopropyl-4,5-dihydrooxazol-2-yl)phenolato]ruthenium(II)
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5669(18)
_cell_length_b                   9.414(3)
_cell_length_c                   27.570(9)
_cell_measurement_reflns_used    1424
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.42
_cell_measurement_theta_min      2.62
_cell_volume                     1704.4(9)
_computing_cell_refinement
;
SAINT (Bruker, 2010)
;
_computing_data_collection
;
APEX2 (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>., 2020)
;
_computing_publication_material
;
PublCIF (Westrip, 2010) and WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '\f and \w scans'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'Bruker APEXII CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            9005
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         2.286
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       plate
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.406
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 934 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2937
_reflns_number_total             4074
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl4075.cif
_cod_data_source_block           I
_cod_original_cell_volume        1704.5(9)
_cod_database_code               1572202
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.854
_shelx_hkl_checksum              80773
_shelx_res_checksum              21980