Tris(<i>N</i>,<i>N</i>'-diethylthiourea-<i>S</i>)iodocopper(I) and Tris(<i>N</i>,<i>N</i>'-diethylthiourea-<i>S</i>)iodosilver(I)
Fun, Hoong-Kun; Razak, Ibrahim Abdul; Pakawatchai, Chaveng; Khaokong, Chuanpit; Chantrapromma, Suchada; Saithong, Saowanit; Acta Crystallographica Section C 54 (1998) 453–456; doi:10.1107/S0108270197016764

data_2007188
_publ_section_title
;
 Tris(<i>N</i>,<i>N</i>'-diethylthiourea-<i>S</i>)iodocopper(I) and
 Tris(<i>N</i>,<i>N</i>'-diethylthiourea-<i>S</i>)iodosilver(I)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              453
_journal_page_last               456
_journal_paper_doi               10.1107/S0108270197016764
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu I (C5 H12 N2 S1)3]'
_chemical_formula_sum            'C15 H36 Cu I N6 S3'
_chemical_formula_weight         587.14
_chemical_name_systematic
;
Tris(N,N'-diethylthiourea)copper(I)Iodide
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   12.6860(10)
_cell_length_b                   12.6860(10)
_cell_length_c                   9.314(2)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      6.13
_cell_volume                     1298.1(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/2\q
_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  0.028
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3282
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.283
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_type   'empirical \y scans (Siemens, 1994)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.034(2)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   0.994
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_hydrogen_treatment    'H atoms: riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_obs          .030
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0497P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_obs         .077
_reflns_number_observed          1163
_reflns_number_total             1422
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1356.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0497P)^2^] where P = (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^)+(0.0497P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2007188