Hexakis(μ-<i>N</i>-ethylthiourea-<i>S</i>)tetrakis[iodocopper(I)] Monohydrate
Chaveng Pakawatchai; Yupa Thanyasirikul; Tapanee Saepae; Suwaluk Pansook; Hoong-Kun Fun; Kandasamy Chinnakali; Acta Crystallographica Section C 54 (1998) 1750–1752; doi:10.1107/S0108270198010440

data_2007901
_publ_section_title
;
 Hexakis(\m-<i>N</i>-ethylthiourea-<i>S</i>)tetrakis[iodocopper(I)]
 Monohydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1750
_journal_page_last               1752
_journal_paper_doi               10.1107/S0108270198010440
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu4 I4 (C3 H8 N2 S)6 ]H2 O'
_chemical_formula_moiety         'C18 H48 Cu4 I4 N12 S6 , H2 O'
_chemical_formula_sum            'C18 H50 Cu4 I4 N12 O S6'
_chemical_formula_weight         1404.84
_chemical_name_systematic
;
Tetracyclo-Tri-\m-(N-ethylthiourea)-tris(iodocopper(I)) Monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1794(9)
_cell_length_b                   18.505(2)
_cell_length_c                   22.409(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.535
_cell_measurement_theta_min      5.403
_cell_volume                     4635.9(7)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material
; SHELXL93 and
  PARST (Nardelli, 1983)
;
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\q/2\q 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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7124
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.775
_exptl_absorpt_correction_T_max  0.466
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   'empirical \y scans (Sheldrick, 1990)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.013
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.665
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.794
_refine_ls_goodness_of_fit_obs   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_restrained_S_obs      0.971
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_obs          0.0408
_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^)+(0.0295P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0924
_refine_ls_wR_factor_obs         0.0783
_reflns_number_observed          3634
_reflns_number_total             6864
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cf1242.cif
_cod_data_source_block           acvg24
_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^)+(0.0295P)^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^)+(0.0295P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4635.7(8)
_cod_database_code               2007901