Luminescence and Mesogenic Properties in Crown-Ether-Isocyanide or Carbene Gold(I) Complexes: Luminescence in Solution, in the Solid, in the Mesophase, and in the Isotropic Liquid State
Javier Arias; Manuel Bardají; Pablo Espinet; Inorganic Chemistry 47 (2008) 3559–3567; doi:10.1021/ic701831v

data_4304347
_publ_contact_author_address
;
 IU CINQUIMA/Quimica Inorganica, Facultad de Ciencias, 
Universidad de Valladolid. E-47071 Valladolid, Spain
;
_publ_contact_author_email       bardaji@qi.uva.es
_publ_contact_author_fax         '+34 983 423013'
_publ_contact_author_name        ' Manuel Bardaji'
_publ_contact_author_phone       '+34 983 184624'
_publ_section_title
;
Luminescence and Mesogenic Properties in Crown-Ether-Isocyanide or Carbene
Gold(I) Complexes: Luminescence in Solution, in the Solid, in the
Mesophase, and in the Isotropic Liquid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3559
_journal_page_last               3567
_journal_paper_doi               10.1021/ic701831v
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C15 H19 Au Cl N O5'
_chemical_formula_weight         525.73
_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
_cell_angle_alpha                84.300(3)
_cell_angle_beta                 79.043(3)
_cell_angle_gamma                88.603(3)
_cell_formula_units_Z            4
_cell_length_a                   8.4334(15)
_cell_length_b                   9.4916(16)
_cell_length_c                   21.699(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1696.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7956
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    8.850
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
''
SADABS; ''
a ''
Program ''
for ''
Absorption ''
Correction ''
with ''
the ''
Siemens ''
SMART ''
system ''
(1996). ''
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.307
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.308
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         4878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1312
_reflns_number_gt                4032
_reflns_number_total             4878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701831v-file001.cif
_cod_data_source_block           aj225am
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4304347