Ruthenocycles of benzothiazolyl and pyridyl hydrazones with ancillary PAHs: synthesis, structure, electrochemistry and antimicrobial activity
Dinda, Soumitra; Sultana, Tamanna; Sultana, Suhana; Patra, Sarat Chandra; Mitra, Arup Kumar; Roy, Subhadip; Pramanik, Kausikisankar; Ganguly, Sanjib; New Journal of Chemistry 44 (2020) 11022–11034; doi:10.1039/D0NJ01447H

data_7059674
_publ_section_title
;
 Ruthenocycles of benzothiazolyl and pyridyl hydrazones with ancillary
 PAHs: synthesis, structure, electrochemistry and antimicrobial activity
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11022
_journal_page_last               11034
_journal_paper_doi               10.1039/D0NJ01447H
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C53 H42 Cl N3 O P2 Ru'
_chemical_formula_sum            'C53 H42 Cl N3 O P2 Ru'
_chemical_formula_weight         935.409
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2020-04-16
_audit_creation_method
;
Olex2 1.3-dev
(compiled 2020.03.26 svn.re84ffbc8 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2020-04-19 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.662(5)
_cell_angle_beta                 113.280(4)
_cell_angle_gamma                103.410(5)
_cell_formula_units_Z            2
_cell_length_a                   12.7697(15)
_cell_length_b                   14.3912(17)
_cell_length_c                   14.5106(18)
_cell_measurement_reflns_used    1590
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.553
_cell_measurement_theta_min      2.438
_cell_volume                     2216.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  'CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.9985
_diffrn_reflns_Laue_measured_fraction_max 0.9947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37689
_diffrn_reflns_point_group_measured_fraction_full 0.9985
_diffrn_reflns_point_group_measured_fraction_max 0.9947
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_process_details   'sadabs(sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_description       prism
_exptl_crystal_F_000             958.549
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.9465
_refine_diff_density_min         -1.1086
_refine_diff_density_rms         0.2226
_refine_ls_d_res_high            0.7682
_refine_ls_d_res_low             8.3535
_refine_ls_goodness_of_fit_ref   1.0371
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10180
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.0301
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         -0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+1.6676P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1688
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              17
_reflns_limit_k_min              -18
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                8038
_reflns_number_total             10180
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj01447h2.cif
_cod_data_source_block           3b
_cod_depositor_comments
;Adding full bibliography for 7059673--7059676.cif.

 Adding full bibliography for 7059673--7059676.cif.
;
_cod_database_code               7059674
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C9, C10, C11, C12, C13, C14, C15, C51, C52, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C51 \\sim
C52 \\sim C53: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53)
;
_olex2_submission_special_instructions 'No special instructions were received'