Cadmium and silver complexes of a pyridine containing ligand: syntheses, structural studies, biological activity and docking studies
Hassoon, Azza A.; Smith, Stacey J.; Harrison, Roger G.; RSC Advances 14 (2024) 31850–31860; doi:10.1039/D4RA05305B

data_7249448
_publ_section_title
;
 Cadmium and silver complexes of a pyridine containing ligand: syntheses,
 structural studies, biological activity and docking studies
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              31850
_journal_page_last               31860
_journal_paper_doi               10.1039/D4RA05305B
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C54 H42 Ag N6 P2, Cl O4, O1 C2 H6'
_chemical_formula_sum            'C56 H48 Ag Cl N6 O5 P2'
_chemical_formula_weight         1090.26
_chemical_melting_point_gt       673
_chemical_name_systematic
'Bis-(triphenylphosphine)- ?3-2,4,6-tris-(2-pyridyl)-1,3,5-triazine silver (I) perchlorate ethanol mono solvate'
_chemical_properties_physical    ', Light-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1mnbk5
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-19 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                88.277(5)
_cell_angle_beta                 77.431(4)
_cell_angle_gamma                78.288(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9899(11)
_cell_length_b                   14.6866(16)
_cell_length_c                   17.880(2)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.37
_cell_measurement_theta_min      3.95
_cell_volume                     2506.9(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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21420
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.414
_diffrn_reflns_theta_min         2.532
_diffrn_source                   'Bruker-Nonius FR591 Cu rotating anode'
_exptl_absorpt_coefficient_mu    4.773
_exptl_absorpt_correction_T_max  0.4672
_exptl_absorpt_correction_T_min  0.3190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Ethanol'
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.240
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         9013
_refine_ls_number_restraints     736
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+1.8191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8814
_reflns_number_total             9013
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra05305b2.cif
_cod_data_source_block           16035
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_melting_point_gt' since the value was specified as 'more
than' ('>') a certain temperature. The value '> 673 K' was changed to
'673' -- it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        2506.8(5)
_cod_database_code               7249448
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.245
_shelx_estimated_absorpt_t_max   0.394
_shelx_res_checksum              56363
_shelx_hkl_checksum              25326