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_7062255
_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_formula_moiety         'C28 H34 N4 O2 Ru S2'
_chemical_formula_sum            'C28 H34 N4 O2 Ru S2'
_chemical_formula_weight         623.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_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                 101.252(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9413(11)
_cell_length_b                   21.144(2)
_cell_length_c                   13.6997(14)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.23
_cell_measurement_theta_min      1.80
_cell_volume                     2824.3(5)
_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 0.9980
_diffrn_measured_fraction_theta_max 0.9935
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9935
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            86752
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9935
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.735
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             1284.655
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.6054
_refine_diff_density_min         -0.4664
_refine_diff_density_rms         0.0768
_refine_ls_d_res_high            0.7767
_refine_ls_d_res_low             11.3404
_refine_ls_goodness_of_fit_ref   1.0845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0845
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          -0.0020
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+2.2216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5539
_reflns_number_total             6273
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj05295d2.cif
_cod_data_source_block           SB_ACRD18_0m_a
_cod_depositor_comments
'Adding full bibliography for 7062252--7062255.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7062255
_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:
 C1(H1), C2(H2), C3(H3), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C17(H17),
 C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C24(H24a,H24b,H24c), C27(H27a,H27b,H27c), C28(H28a,H28b,
 H28c), C25(H25a,H25b,H25c), C26(H26a,H26b,H26c)
;
_olex2_submission_special_instructions 'No special instructions were received'