Tetrakis(2-amino-5-methyl-1,3,4-thiadiazole-<i>N</i>^3^)chlorocopper(II) chloride monohydrate and tetrakis(2-amino-5-ethyl-1,3,4-thiadiazole-<i>N</i>^3^)chlorocopper(II) chloride
Lynch, Daniel E.; Ewington, Jonathan; Acta Crystallographica Section C 57 (2001) 1032–1035; doi:10.1107/S0108270101009489

data_2012207
_publ_section_title
;
 Tetrakis(2-amino-5-methyl-1,3,4-thiadiazole-<i>N</i>^3^)chlorocopper(II)
 chloride monohydrate and
 tetrakis(2-amino-5-ethyl-1,3,4-thiadiazole-<i>N</i>^3^)chlorocopper(II)
 chloride
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1032
_journal_page_last               1035
_journal_paper_doi               10.1107/S0108270101009489
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[CuCl(C4 H7 N3 S)4 ]Cl'
_chemical_formula_moiety         'C16 H28 Cl Cu N12 S4 + , Cl - '
_chemical_formula_sum            'C16 H28 Cl2 Cu N12 S4'
_chemical_formula_weight         651.23
_chemical_melting_point          '? K'
_chemical_name_systematic
;
 tetra(2-amino-5-ethyl-1,3,4-thiadiazole-N)chlorocopper(II) chloride
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3273(17)
_cell_length_b                   12.3273(17)
_cell_length_c                   17.705(4)
_cell_measurement_reflns_used    6958
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     2690.5(8)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski and Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0509
_diffrn_reflns_av_sigmaI/netI    .0300
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15487
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.9
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  .905
_exptl_absorpt_correction_T_min  .687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .075
_refine_diff_density_max         .535
_refine_diff_density_min         -.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          .0410
_refine_ls_R_factor_gt           .0322
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+0.8119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0880
_reflns_number_gt                1303
_reflns_number_total             1531
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1063.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2690.5(7)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               2012207
_cod_database_fobs_code          2012207