Crystal Structure and Vibrational Spectra of a New Viologen Gold(I) Iodide
Zhongjia Tang; Alexander P. Litvinchuk; Hye-G. Lee; Arnold M. Guloy; Inorganic Chemistry 37 (1998) 4752–4753; doi:10.1021/ic980141q

data_4323022
_publ_contact_author
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        Arnold M. Guloy
        Department of Chemistry
        University of Houston
        4800 Calhoun Rd.
        Houston
        Texas, USA 77204-5641
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_publ_contact_author_email       aguloy@uh.edu
_publ_contact_author_fax         713-743-2787
_publ_contact_author_phone       713-743-2792
_publ_section_title
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 Crystal Structure and Vibrational Spectra of a New Viologen Gold(I)
 Iodide
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4752
_journal_page_last               4753
_journal_paper_doi               10.1021/ic980141q
_journal_volume                  37
_journal_year                    1998
_chemical_formula_structural     '(Au I2)2,(C12 H14 N2)'
_chemical_formula_sum            'C12 H14 Au2 I4 N2'
_chemical_formula_weight         1087.79
_chemical_melting_point          493
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6167(7)
_cell_length_b                   12.6167(7)
_cell_length_c                   6.7534(6)
_cell_measurement_reflns_used    3935
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     1075.01(13)
_computing_cell_refinement       'Siemens SMART Software (Siemens, 1996)'
_computing_data_collection       'Siemens SMART Software (Siemens, 1996)'
_computing_data_reduction        'Siemens SMART Software (Siemens, 1996)'
_computing_structure_refinement  'SHELXS-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4810
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.28
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    19.368
_exptl_absorpt_correction_T_max  0.038
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_type   PSI
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.361
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.00018(10)
_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_all   1.326
_refine_ls_goodness_of_fit_obs   1.335
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         456
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.326
_refine_ls_restrained_S_obs      1.335
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_obs          0.0244
_refine_ls_shift/esd_max         -0.632
_refine_ls_shift/esd_mean        0.149
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+1.5518P] where =(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0596
_refine_ls_wR_factor_obs         0.0589
_reflns_number_observed          440
_reflns_number_total             456
_reflns_observed_criterion       3sigma(I)
_cod_data_source_file            ic980141q.cif
_cod_data_source_block           sau3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+1.5518P] where =(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+1.5518P] where =(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_formula_sum        'C12 H14 N2 Au2 I4'
_cod_database_code               4323022