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_7055932
_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         'C31 H30 Au Br N2 O4'
_chemical_formula_sum            'C31 H30 Au Br N2 O4'
_chemical_formula_weight         771.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                90.00
_cell_angle_beta                 91.0802(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1831(6)
_cell_length_b                   10.8161(6)
_cell_length_c                   29.4087(15)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     2920.5(3)
_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 0.882
_diffrn_measured_fraction_theta_max 0.883
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12410
_diffrn_reflns_theta_full        78.59
_diffrn_reflns_theta_max         78.59
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         'not recorded'
_exptl_absorpt_coefficient_mu    11.377
_exptl_absorpt_correction_T_max  0.568
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+4.5663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                4851
_reflns_number_total             5546
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj03299k1.cif
_cod_data_source_block           dm-60
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               7055932