Heteroleptic Copper (I) halides with triphenylphosphine and acetylthiourea: Synthesis, Characterization and Biological Studies (Experimental and Molecular Docking)
Khan, Syed Ishtiaq; Ahmad, Sajjad; Altaf, Ataf Ali; Badshah, Amin; Rauf, Muhammad Khawer; Azam, Syed Skander; Tahir, Muhammad Nawaz; New Journal of Chemistry 43 (2019) 19318–19330; doi:10.1039/C9NJ03005K

data_7058959
_publ_section_title
;
 Heteroleptic Copper (I) halides with triphenylphosphine and
 acetylthiourea: Synthesis, Characterization and Biological Studies
 (Experimental and Molecular Docking)
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19318
_journal_page_last               19330
_journal_paper_doi               10.1039/C9NJ03005K
_journal_volume                  43
_journal_year                    2019
_chemical_formula_iupac          'C39 H36 Cu I N2 O P2 S'
_chemical_formula_moiety         'C39 H36 Cu I N2 O P2 S'
_chemical_formula_sum            'C39 H36 Cu I N2 O P2 S'
_chemical_formula_weight         833.14
_chemical_name_systematic
;
Iodo-(N-carbamothioylacetamide)-bis(triphenylphosphine)-copper(i)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-07 deposited with the CCDC.	2019-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.843(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.149(3)
_cell_length_b                   13.291(2)
_cell_length_c                   20.563(5)
_cell_measurement_reflns_used    4788
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.883
_cell_measurement_theta_min      2.226
_cell_volume                     3797.9(14)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL-2014/6  (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0898
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26493
_diffrn_reflns_theta_full        27.883
_diffrn_reflns_theta_max         27.831
_diffrn_reflns_theta_min         2.226
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.080
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                4816
_reflns_number_total             8949
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c9nj03005k10.cif
_cod_data_source_block           IS411NEWQAU
_cod_original_cell_volume        3798.0(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7058959
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              71564