Influence of wing-tip substituents and reaction conditions on the structure, properties and cytotoxicity of Ag(i)- and Au(i)-bis(NHC) complexes.
Rieb, Julia; Dominelli, Bruno; Mayer, David; Jandl, Christian; Drechsel, Jonas; Heydenreuter, Wolfgang; Sieber, Stephan A.; Kühn, Fritz E; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2722–2735; doi:10.1039/c6dt04559f

data_7041811
_publ_section_title
;
 Influence of wing-tip substituents and reaction conditions on the
 structure, properties and cytotoxicity of Ag(i)- and Au(i)-bis(NHC)
 complexes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2722
_journal_page_last               2735
_journal_paper_doi               10.1039/c6dt04559f
_journal_volume                  46
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C24 H20 B), C14 H24 N4 O, 2(C3 H6 O)'
_chemical_formula_sum            'C68 H76 B2 N4 O3'
_chemical_formula_weight         1018.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2016-12-01 deposited with the CCDC.
2017-01-23 downloaded from the CCDC.
;
_cell_angle_alpha                102.960(1)
_cell_angle_beta                 105.720(1)
_cell_angle_gamma                98.213(1)
_cell_formula_units_Z            2
_cell_length_a                   11.9017(4)
_cell_length_b                   15.3089(5)
_cell_length_c                   17.2755(5)
_cell_measurement_reflns_used    9861
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.6297
_cell_measurement_theta_min      2.5463
_cell_volume                     2882.32(16)
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_collection       'APEX II Control Software (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
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'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Triumph optic'
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0271
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_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.549
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_refine_ls_number_reflns         10538
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_refine_ls_R_factor_all          0.0608
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0256P)^2^+2.3847P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                8559
_reflns_number_total             10538
_reflns_threshold_expression     i>2\s(i)
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_cod_depositor_comments
'Adding full bibliography for 7041805--7041812.cif.'
_cod_database_code               7041811
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