Chrysin functionalized NHC‒Au(i) complexes: synthesis, characterization and effects on the nematode Caenorhabditis elegans
Rendón-Nava, David; Mendoza-Espinosa, Daniel; Negrón-Silva, Guillermo E.; Téllez-Arreola, José Luis; Martínez-Torres, Ataúlfo; Valdez-Calderón, Alejandro; González-Montiel, Simplicio; New J. Chem. 41 (2017) 2013–; doi:10.1039/C6NJ03299K

data_7055931
_publ_section_title
;
 Chrysin functionalized NHC--Au(i) complexes: synthesis, characterization
 and effects on the nematode Caenorhabditis elegans
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              2013
_journal_paper_doi               10.1039/C6NJ03299K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C30 H28 Au Br N2 O4'
_chemical_formula_sum            'C30 H28 Au Br N2 O4'
_chemical_formula_weight         757.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-11 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                72.425(4)
_cell_angle_beta                 85.000(3)
_cell_angle_gamma                84.651(3)
_cell_formula_units_Z            4
_cell_length_a                   8.2203(3)
_cell_length_b                   17.0001(7)
_cell_length_c                   21.4579(8)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2840.7(2)
_computing_cell_refinement       CrisAlisPro
_computing_data_collection       'Agilent Gemini'
_computing_data_reduction        CrisAlisPro
_computing_molecular_graphics    ORTEP
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 'not recorded'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.774
_diffrn_measurement_device_type  'phi and omega scans'
_diffrn_measurement_method       'not recorded'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20703
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         77.50
_diffrn_reflns_theta_min         2.94
_diffrn_standards_interval_count 'not recorded'
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    11.684
_exptl_absorpt_correction_T_max  0.560
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.035
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+1.0804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                7601
_reflns_number_total             9362
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03299k1.cif
_cod_data_source_block           dm-61
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7055931--7055932.cif.
;
_cod_original_cell_volume        2840.73(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7055931