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_7059675
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_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                90
_cell_angle_beta                 114.403(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.496(1)
_cell_length_b                   10.4384(5)
_cell_length_c                   22.9609(11)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.98
_cell_volume                     4473.5(4)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298.43
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_measured_fraction_theta_max 0.9925
_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  0.1108
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.9980
_diffrn_reflns_Laue_measured_fraction_max 0.9925
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            59672
_diffrn_reflns_point_group_measured_fraction_full 0.9980
_diffrn_reflns_point_group_measured_fraction_max 0.9925
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.524
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       prism
_exptl_crystal_F_000             1917.098
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.6204
_refine_diff_density_min         -1.1780
_refine_diff_density_rms         0.1911
_refine_ls_d_res_high            0.7985
_refine_ls_d_res_low             6.9573
_refine_ls_goodness_of_fit_ref   1.0905
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    84
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9125
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.0865
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+8.1573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -25
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              -14
_reflns_number_gt                5932
_reflns_number_total             9125
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0nj01447h2.cif
_cod_data_source_block           3c
_cod_depositor_comments
;Adding full bibliography for 7059673--7059676.cif.

 Adding full bibliography for 7059673--7059676.cif.
;
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7059675
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C4, C9, C10, C11, C12, C13, C14, C15, C38, C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C4 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim
C38 \\sim C39 \\sim C40: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), 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'