Targeting Antioxidant Pathways with Ferrocenylated N-Heterocyclic Carbene Supported Gold(I) Complexes in A549 Lung Cancer Cells.
Arambula, J. F.; McCall, R.; Sidoran, K. J.; Magda, D.; Mitchell, N. A.; Bielawski, C. W.; Lynch, V. M.; Sessler, J. L.; Arumugam, K.; Chemical science (Royal Society of Chemistry : 2010) 7 (2016) 1245–1256; doi:10.1039/C5SC03519H

data_1540455
_publ_section_title
;
 Targeting Antioxidant Pathways with Ferrocenylated N-Heterocyclic Carbene
 Supported Gold(I) Complexes in A549 Lung Cancer Cells.
;
_journal_issue                   2
_journal_name_full
'Chemical science (Royal Society of Chemistry : 2010)'
_journal_page_first              1245
_journal_page_last               1256
_journal_paper_doi               10.1039/C5SC03519H
_journal_volume                  7
_journal_year                    2016
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C23H24N2Fe1, Au, C23H24N2Fe1, Cl, CH2Cl2'
_chemical_formula_sum            'C94 H100 Au2 Cl6 Fe4 N8'
_chemical_formula_weight         2171.85
_chemical_melting_point          ?
_chemical_name_common            '[(Fc2-NHC)2Au][Cl]'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-08-20 deposited with the CCDC.
2015-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 95.0850(8)
_cell_angle_gamma                90.000(0)
_cell_formula_units_Z            4
_cell_length_a                   27.57803(73)
_cell_length_b                   11.91923(33)
_cell_length_c                   27.11100(73)
_cell_measurement_reflns_used    10669
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.02
_cell_volume                     8876.6(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
Rigaku AFC-12 with Saturn 724+ CCD
;
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            76431
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.017
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.535863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi (2001). The Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4336
_exptl_crystal_recrystallization_method 'Vial in a Vial '
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.568
_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10185
_refine_ls_number_restraints     1004
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+253.1771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1306
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9535
_reflns_number_total             10185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5sc03519h2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1540455--1540456.cif.

 Adding full bibliography for 1540455--1540456.cif.
;
_cod_original_cell_volume        8876.55(42)
_cod_database_code               1540455
_shelxl_version_number           2013-4
_shelx_res_checksum              67900