Full characterization and cytotoxic activity of new silver(i) and copper(i) helicates with quaterpyridine
Adamski, Ariel; Fik, Marta A.; Kubicki, Maciej; Hnatejko, Zbigniew; Gurda, Dorota; Fedoruk-Wyszomirska, Agnieszka; Wyszko, Eliza; Kruszka, Dariusz; Dutkiewicz, Zbigniew; Patroniak, Violetta; New J. Chem. 40 (2016) 7943–; doi:10.1039/C5NJ03601A

data_7055696
_publ_section_title
;
 Full characterization and cytotoxic activity of new silver(i) and
 copper(i) helicates with quaterpyridine
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              7943
_journal_paper_doi               10.1039/C5NJ03601A
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C44 H36 Ag2 N8, 2(C F3 O3 S)'
_chemical_formula_sum            'C46 H36 Ag2 F6 N8 O6 S2'
_chemical_formula_weight         1190.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-03-13 deposited with the CCDC.
2016-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.270(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0589(3)
_cell_length_b                   15.5077(3)
_cell_length_c                   18.1719(7)
_cell_measurement_reflns_used    7649
_cell_measurement_temperature    130(1)
_cell_measurement_theta_max      75.5450
_cell_measurement_theta_min      3.5110
_cell_volume                     4506.3(2)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      130(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5357
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9002
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.482
_diffrn_reflns_theta_max         67.482
_diffrn_reflns_theta_min         3.754
_exptl_absorpt_coefficient_mu    8.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.886
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     190
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0531
_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^)+(0.0944P)^2^+4.5980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3936
_reflns_number_total             4067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03601a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7055696--7055699.cif.'
_cod_database_code               7055696
_shelx_res_checksum              91554