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_7059673
_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         'C59 H44 Cl N3 O P2 Ru'
_chemical_formula_sum            'C59 H44 Cl N3 O P2 Ru'
_chemical_formula_weight         1009.491
_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             2020-04-14
_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                107.300(2)
_cell_angle_beta                 93.585(2)
_cell_angle_gamma                103.021(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4963(8)
_cell_length_b                   13.4855(11)
_cell_length_c                   18.0538(14)
_cell_measurement_reflns_used    1260
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.109
_cell_measurement_theta_min      2.011
_cell_volume                     2354.0(3)
_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      273.15
_diffrn_measured_fraction_theta_full 0.9978
_diffrn_measured_fraction_theta_max 0.9939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.9978
_diffrn_reflns_Laue_measured_fraction_max 0.9939
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            81824
_diffrn_reflns_point_group_measured_fraction_full 0.9978
_diffrn_reflns_point_group_measured_fraction_max 0.9939
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.11
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       prism
_exptl_crystal_F_000             1034.581
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.3930
_refine_diff_density_min         -0.5882
_refine_diff_density_rms         0.0542
_refine_ls_d_res_high            0.7799
_refine_ls_d_res_low             10.1268
_refine_ls_goodness_of_fit_ref   1.1048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    146
_refine_ls_number_parameters     745
_refine_ls_number_reflns         10344
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.1044
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+1.1853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0829
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                9001
_reflns_number_total             10344
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj01447h2.cif
_cod_data_source_block           3a
_cod_depositor_comments
;Adding full bibliography for 7059673--7059676.cif.

 Adding full bibliography for 7059673--7059676.cif.
;
_cod_database_code               7059673
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2-C76 \\sim O1-C23
 with sigma of 0.001
 Ru1-Cl2 \\sim Ru1-Cl1
 with sigma of 0.001
 Ru1-C76 \\sim Ru1-C23
 with sigma of 0.001
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: Cl1(0.75) C42(0.6) C43(0.6) H43(0.6) C44(0.6) H44(0.6) C45(0.6)
 H45(0.6) C47(0.6) H47(0.6) C46(0.6) H46(0.6) C48(0.4) C64(0.4) H64(0.4)
 C63(0.4) H63(0.4) C62(0.4) H62(0.4) C61(0.4) H61(0.4) C60(0.4) H60(0.4)
 C54(0.4) C55(0.4) H55(0.4) C58(0.4) H58(0.4) C56(0.4) H56(0.4) C57(0.4)
 H57(0.4) C59(0.4) H59(0.4) C70(0.4) C71(0.4) H71(0.4) C72(0.4) H72(0.4)
 C73(0.4) H73(0.4) CXE(0.4) HXE(0.4) CXF(0.4) HXF(0.4) C74(0.4) C67(0.4)
 H67(0.4) C66(0.4) H66(0.4) C65(0.4) H65(0.4) C69(0.4) H69(0.4) C68(0.4)
 H68(0.4) C75(0.4) C50(0.4) H50(0.4) C51(0.4) H51(0.4) C49(0.4) H49(0.4)
 C53(0.4) H53(0.4) C52(0.4) H52(0.4) C77(0.2) H77(0.2) C78(0.2) H78(0.2)
 C79(0.2) H79(0.2) CXD(0.2) HXD(0.2) C1A(0.2) H1A(0.2) C1B(0.2) O2(0.25)
 C76(0.25) Cl2(0.25) O1(0.75) C23(0.75) C80(0.2) H80(0.2) C81(0.2) H81(0.2)
 C82(0.2) C1C(0.2) H1C(0.2) C1D(0.2) H1D(0.2) C1E(0.2) H1E(0.2)
5.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),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), 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),
  C47(H47), C46(H46), C64(H64), C63(H63), C62(H62), C61(H61), C60(H60),
 C55(H55), C58(H58), C56(H56), C57(H57), C59(H59), C71(H71), C72(H72), C73(H73),
  CXE(HXE), CXF(HXF), C67(H67), C66(H66), C65(H65), C69(H69), C68(H68),
 C50(H50), C51(H51), C49(H49), C53(H53), C52(H52), C77(H77), C78(H78), C79(H79),
  CXD(HXD), C1A(H1A), C80(H80), C81(H81), C1C(H1C), C1D(H1D), C1E(H1E)
5.b Fitted hexagon refined as free rotating group:
 C42(C43,C44,C45,C47,C46), C48(C64,C63,C62,C61,C60), C54(C55,C58,C56,C57,C59),
 C70(C71,C72,C73,CXE,CXF), C74(C67,C66,C65,C69,C68), C75(C50,C51,C49,C53,C52),
 C77(C78,C79,CXD,C1A,C1B), C80(C81,C82,C1C,C1D,C1E)
;
_olex2_submission_special_instructions 'No special instructions were received'