Synthesis and Molecular Structure of Gold Triarylcorroles
Kolle E. Thomas; Abraham B. Alemayehu; Jeanet Conradie; Christine Beavers; Abhik Ghosh; Inorganic Chemistry 50 (2011) 12844–12851; doi:10.1021/ic202023r

data_4327184
_publ_contact_author_address
;Department of Chemistry
University of Troms\/o,
 N-9037 Troms\/o, Norway
;
_publ_contact_author_email       abhik.ghosh@uit.no
_publ_contact_author_name        'Ghosh, Abhik'
_publ_section_title
;
 Synthesis and Molecular Structure of Gold Triarylcorroles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12844
_journal_page_last               12851
_journal_paper_doi               10.1021/ic202023r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '(C37 H20 N4 F3 Au), 0.5(C6H14)'
_chemical_formula_sum            'C40 H27 Au F3 N4'
_chemical_formula_weight         817.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.4200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.0234(17)
_cell_length_b                   19.9239(16)
_cell_length_c                   15.8500(13)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.1
_cell_measurement_theta_min      3.17
_cell_volume                     6637.0(9)
_computing_cell_refinement       'SAINT V7.68A (Bruker, 2010)'
_computing_data_collection       'Apex2 v2010.3 (Bruker, 2010)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48038
_diffrn_reflns_theta_full        34.16
_diffrn_reflns_theta_max         34.16
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    5.633
_exptl_absorpt_correction_T_max  0.8272
_exptl_absorpt_correction_T_min  0.2432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       needle
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.599
_refine_diff_density_min         -1.291
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         10431
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+13.0288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                9238
_reflns_number_total             10431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic202023r_si_002_2.cif
_cod_data_source_block           AuTpFPC
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4327184