Synthesis, structures, antimicrobial activity and biosafety evaluation of pyridine-2-formaldehyde-N-susbtituted-thiosemicarbazonates of copper(ii)
Kaushal, Mani; Lobana, Tarlok S.; Nim, Lovedeep; Kaur, Jaskamal; Bala, Ritu; Hundal, Geeta; Arora, Daljit S.; Garcia-Santos, Isabel; Duff, Courtney E.; Jasinski, Jerry P.; New Journal of Chemistry 42 (2018) 15879–; doi:10.1039/C8NJ03619E

data_7057667
_publ_section_title
;
 Synthesis, structures, antimicrobial activity and biosafety evaluation of
 pyridine-2-formaldehyde-N-susbtituted-thiosemicarbazonates of copper(ii)
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15879
_journal_paper_doi               10.1039/C8NJ03619E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C26 H22 Br2 Cu2 N8 S2'
_chemical_formula_sum            'C26 H22 Br2 Cu2 N8 S2'
_chemical_formula_weight         797.53
_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_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-05-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-05-19 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                109.996(5)
_cell_angle_beta                 105.367(4)
_cell_angle_gamma                104.566(4)
_cell_formula_units_Z            2
_cell_length_a                   11.1903(5)
_cell_length_b                   11.6509(6)
_cell_length_c                   12.8056(7)
_cell_measurement_reflns_used    5216
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.4290
_cell_measurement_theta_min      3.3520
_cell_volume                     1400.85(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_details
;
  1 omega  -38.00   12.00   1.0000    5.7550
omega____ theta____ kappa____ phi______ frames
    -      -23.8050   57.0000   30.0000 50

  2 omega   -1.00   90.00   1.0000    5.7550
omega____ theta____ kappa____ phi______ frames
    -       25.9925   77.0000  -30.0000 91

  3 omega   68.00   93.00   1.0000    5.7550
omega____ theta____ kappa____ phi______ frames
    -       25.9925   57.0000 -120.0000 25

  4 omega  -22.00   62.00   1.0000    5.7550
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000   90.0000 84

  5 omega  -35.00   -7.00   1.0000    5.7550
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -57.0000   90.0000 28

  6 omega  -57.00  -30.00   1.0000    5.7550
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -57.0000    0.0000 27

  7 omega  -92.00  -25.00   1.0000    5.7550
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -19.0000   60.0000 67

  8 omega  -35.00    3.00   1.0000    5.7550
omega____ theta____ kappa____ phi______ frames
    -      -23.8050  -88.0000  171.0000 38

  9 omega  -42.00   53.00   1.0000    5.7550
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -77.0000 -150.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Rigaku-OxfordDiffracti0on
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18500
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.881
_diffrn_reflns_theta_min         3.227
_exptl_absorpt_coefficient_mu    4.553
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_description       irregular
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6788
_reflns_number_total             9286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03619e2.cif
_cod_data_source_block           jpj-123
_cod_depositor_comments
'Adding full bibliography for 7057663--7057667.cif.'
_cod_original_cell_volume        1400.84(14)
_cod_database_code               7057667
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C15(H15), C18(H18), N5(H5), N1(H1), C4(H4), C2(H2), C16(H16),
 C19(H19), C10(H10), C24(H24), C5(H5A), C6(H6), C12(H12), C23(H23), C25(H25),
 C11(H11), C17(H17), C13(H13), C26(H26), C8(H8), C21(H21)
;
_shelx_res_checksum              62887
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id 'Jpj 123'
_olex2_submission_special_instructions 'No special instructions were received'