Sels de <i>S</i>,<i>S</i>'-(alcane-α,ω-diyle)bis(thiouronium). I. Structure du tétrachlorocuprate(II) de <i>S</i>,<i>S</i>'-(octane-1,8-diyle)bis(thiouronium)
Viossat, B.; Nguyen-Huy, Dung.; Lancelot, J.C.; Acta Crystallographica Section C 50 (1994) 362–364; doi:10.1107/S0108270193007395

data_2009554
_publ_section_title
;
 Sels de <i>S</i>,<i>S</i>'-(alcane-\a,\w-diyle)bis(thiouronium). I.
 Structure du t\'etrachlorocuprate(II) de
 <i>S</i>,<i>S</i>'-(octane-1,8-diyle)bis(thiouronium)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              362
_journal_page_last               364
_journal_paper_doi               10.1107/S0108270193007395
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H24 Cl4 Cu N4 S2'
_chemical_formula_weight         469.79
_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_type_scat_source           IntTabIV
_cell_angle_alpha                100.70(10)
_cell_angle_beta                 94.50(10)
_cell_angle_gamma                115.80(10)
_cell_formula_units_Z            1
_cell_length_a                   7.740(10)
_cell_length_b                   7.94(2)
_cell_length_c                   9.020(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      4.7
_cell_volume                     482.4(16)
_diffrn_measurement_device       'quatre cercles Syntex-Nicolet P2~1~'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  n\'eant
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4259
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 50
_diffrn_standards_number         '3 (\=112, 001, 101)'
_exptl_absorpt_coefficient_mu    1.90
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'jaune vert'
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_density_meas      1.64(2)
_exptl_crystal_description       parall\'el\'epip\`edique
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.77
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.4
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     133
_refine_ls_number_reflns         1379
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.4
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          1379
_reflns_number_total             4259
_reflns_observed_criterion       I>=4\s(I)
_cod_data_source_file            pa1051.cif
_cod_data_source_block           pa1051_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        482.0(10)
_cod_original_formula_sum        'C10 H24 Cl4 Cu1 N4 S2'
_cod_database_code               2009554