Layered Organic-Based Metal Iodide−Polyiodide with Unique Mixed-Valent Gold(I/III) Iodide Chains
Castro-Castro, Laura M.; Guloy, Arnold M.; Inorganic Chemistry 43 (2004) 4537–4539; doi:10.1021/ic049766g

data_4331481
_publ_section_title
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 Layered Organic-Based Metal Iodide&#x2212;Polyiodide with Unique
 Mixed-Valent Gold(I/III) Iodide Chains
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_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4537
_journal_page_last               4539
_journal_paper_doi               10.1021/ic049766g
_journal_volume                  43
_journal_year                    2004
_chemical_absolute_configuration N/A
_chemical_formula_moiety         'C52 H64 Au2 Cl4 I20 N8'
_chemical_formula_sum            'C52 H64 Au2 Cl4 I20 N8'
_chemical_formula_weight         3874.85
_chemical_melting_point          ?
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_audit_creation_date             2003-05-13T18:38:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.0703(17)
_cell_length_b                   8.9363(5)
_cell_length_c                   18.4280(11)
_cell_measurement_temperature    223(2)
_cell_volume                     4457.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26633
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    10.368
_exptl_absorpt_correction_T_max  0.6818
_exptl_absorpt_correction_T_min  0.2309
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Psi-scans
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3436
_exptl_crystal_preparation       'hydroiodic acid solution'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.05
_refine_diff_density_min         -1.435
_refine_ls_extinction_coef       0.00034(3)
_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   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         5381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3560
_reflns_number_total             5381
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049766gsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_exptl_absorpt_correction_type' value
'Empirical' changed to 'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4331481