A Detailed Study of the Vapochromic Behavior of {Tl[Au(C6Cl5)2]}n
Eduardo J. Fernández; José M. López-de-Luzuriaga; Miguel Monge; Manuel Montiel; M. Elena Olmos; Javier Pérez; Antonio Laguna; Fernando Mendizabal; Ahmed A. Mohamed; John P. Fackler; Inorganic Chemistry 43 (2004) 3573–3581; doi:10.1021/ic0499446

data_4311136
_publ_section_title
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 A Detailed Study of the Vapochromic Behavior of {Tl[Au(C6Cl5)2]}n
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3573
_journal_page_last               3581
_journal_paper_doi               10.1021/ic0499446
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C28 H8 Au2 Cl20 O Tl2'
_chemical_formula_weight         1872.02
_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   riding
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.7187(7)
_cell_angle_beta                 92.5886(6)
_cell_angle_gamma                98.5911(8)
_cell_formula_units_Z            2
_cell_length_a                   8.9296(1)
_cell_length_b                   11.2457(1)
_cell_length_c                   21.2465(3)
_cell_measurement_reflns_used    9084
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.85
_cell_volume                     2090.87(4)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski and Minor,1997)'
_computing_data_collection       'Nonius KappaCCD'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski and Minor,1997)'
_computing_molecular_graphics    'ORTEP-III for Windows'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w-scan'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30489
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         0.21
_exptl_absorpt_coefficient_mu    15.986
_exptl_absorpt_correction_T_max  0.3612
_exptl_absorpt_correction_T_min  0.1423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav Blessing (1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.819
_refine_diff_density_min         -2.895
_refine_diff_density_rms         0.226
_refine_ls_extinction_coef       0.00048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         9932
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+10.6454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                8607
_reflns_number_total             9932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0499446si20040114_095016_3.cif
_cod_data_source_block           1+THF
_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.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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               4311136