Silver(I) complexes bearing heterocyclic thioamide ligands with NH<sub>2</sub> and CF<sub>3</sub> substituents: effect of ligand group substitution on antibacterial and anticancer properties.
Varna, Despoina; Geromichalou, Elena; Hatzidimitriou, Antonios G.; Papi, Rigini; Psomas, George; Dalezis, Panagiotis; Aslanidis, Paraskevas; Choli-Papadopoulou, Theodora; Trafalis, Dimitrios T.; Angaridis, Panagiotis A.; Dalton transactions (Cambridge, England : 2003) 51 (2022) 9412–9431; doi:10.1039/d2dt00793b

data_7710446
_publ_section_title
;
 Silver(I) complexes bearing heterocyclic thioamide ligands with
 NH<sub>2</sub> and CF<sub>3</sub> substituents: effect of ligand group
 substitution on antibacterial and anticancer properties.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9412
_journal_page_last               9431
_journal_paper_doi               10.1039/d2dt00793b
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C169 H150 Ag4 Cl14 N12 O4 P8 S8'
_chemical_formula_sum            'C169 H150 Ag4 Cl14 N12 O4 P8 S8'
_chemical_formula_weight         3845.25
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2022-02-17 deposited with the CCDC.	2022-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.416(5)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.9134(19)
_cell_length_b                   17.617(3)
_cell_length_c                   23.058(4)
_cell_measurement_reflns_used    219
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     4809.1(14)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52787
_diffrn_reflns_theta_full        25.722
_diffrn_reflns_theta_max         25.722
_diffrn_reflns_theta_min         1.458
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1954
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.54
_refine_diff_density_min         -2.13
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         5798
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.0008430
_refine_ls_shift/su_mean         0.0000266
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 5.15 6.88 2.37 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1283
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1234
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                5798
_reflns_number_total             9153
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.34
_oxford_diffrn_Wilson_scale      549.94
_oxford_refine_ls_r_factor_ref   0.0498
_oxford_refine_ls_scale          0.07887(2)
_oxford_reflns_number_all        9119
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d2dt00793b2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7710446--7710449.cif.
;
_cod_original_cell_volume        4809.3(13)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7710446