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_7057663
_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 Cu2 I2 N8 S2'
_chemical_formula_sum            'C26 H22 Cu2 I2 N8 S2'
_chemical_formula_weight         891.51
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-21 deposited with the CCDC.
2018-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                110.740(6)
_cell_angle_beta                 104.322(6)
_cell_angle_gamma                105.686(7)
_cell_formula_units_Z            2
_cell_length_a                   11.371(2)
_cell_length_b                   12.013(2)
_cell_length_c                   13.163(2)
_cell_measurement_reflns_used    5873
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.89
_cell_volume                     1496.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Sir-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14802
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.107
_diffrn_reflns_theta_min         1.789
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.655
_exptl_absorpt_correction_T_max  0.962
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needles
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5345
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0413P)^2^+1.3506P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3639
_reflns_number_total             5345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03619e2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7057663--7057667.cif.
;
_cod_original_cell_volume        1496.7(5)
_cod_database_code               7057663
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.629
_shelx_estimated_absorpt_t_max   0.957
_shelx_res_checksum              34851