N-(Aryl)pyrrole-2-aldimine complexes of ruthenium: synthesis, structure, and spectral and electrochemical properties
Chandra, Anushri; Dhibar, Papu; Dutta, Pragna; Paul, Piyali; Bhattacharya, Samaresh; New Journal of Chemistry 47 (2023) 3492–3501; doi:10.1039/D2NJ05295D

data_7062253
_publ_section_title
;
 N-(Aryl)pyrrole-2-aldimine complexes of ruthenium: synthesis, structure,
 and spectral and electrochemical properties
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3492
_journal_page_last               3501
_journal_paper_doi               10.1039/D2NJ05295D
_journal_volume                  47
_journal_year                    2023
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C26 H28 Cl2 N4 O2 Ru S2'
_chemical_formula_sum            'C26 H28 Cl2 N4 O2 Ru S2'
_chemical_formula_weight         664.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_Int_Tables_number      5
_audit_creation_date             2022-12-29
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-01-02 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.284(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.0714(13)
_cell_length_b                   10.2764(8)
_cell_length_c                   8.3434(7)
_cell_measurement_reflns_used    570
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      4.78
_cell_volume                     1372.11(19)
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9804
_diffrn_measured_fraction_theta_max 0.9821
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_Laue_measured_fraction_full 0.9804
_diffrn_reflns_Laue_measured_fraction_max 0.9821
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            22687
_diffrn_reflns_point_group_measured_fraction_full 0.9824
_diffrn_reflns_point_group_measured_fraction_max 0.9823
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         4.78
_exptl_absorpt_coefficient_mu    0.945
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             646.9
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.1779
_refine_diff_density_min         -0.2233
_refine_diff_density_rms         0.0302
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.340(5)
_refine_ls_d_res_high            0.7785
_refine_ls_d_res_low             4.2662
_refine_ls_goodness_of_fit_ref   1.0289
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     170
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0289
_refine_ls_R_factor_all          0.0137
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.0044
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0151P)^2^+0.8975P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0362
_refine_ls_wR_factor_ref         0.0362
_reflns_Friedel_coverage         0.983
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              10
_reflns_limit_l_min              -10
_reflns_number_gt                3003
_reflns_number_total             3005
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj05295d2.cif
_cod_data_source_block           SB_ACRD13_0m_b
_cod_depositor_comments
'Adding full bibliography for 7062252--7062255.cif.'
_cod_original_sg_symbol_Hall     ' C 2y'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7062253
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C5(H5), C10(H10), C2(H2), C3(H3), C7(H7), C8(H8), C1(H1)
2.b Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C13(H13a,H13b,H13c)
;
_olex2_submission_special_instructions 'No special instructions were received'