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_2012206
_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(C3 H5 N3 S)4 ]Cl , H2 O'
_chemical_formula_moiety         'C12 H20 Cl Cu N12 S4 + , Cl - , H2 O'
_chemical_formula_sum            'C12 H22 Cl2 Cu N12 O S4'
_chemical_formula_weight         613.15
_chemical_name_systematic
;
 tetra(2-Amino-5-methyl-1,3,4-thiadiazole-N)chlorocopper(II) chloride hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90.4820(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7183(2)
_cell_length_b                   15.3106(3)
_cell_length_c                   12.8865(2)
_cell_measurement_reflns_used    8104
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.9
_cell_volume                     2509.23(7)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
'DENZO (Otwinowski & 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 .978
_diffrn_measured_fraction_theta_max .978
_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  .0504
_diffrn_reflns_av_sigmaI/netI    .0556
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19695
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.1
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  .931
_exptl_absorpt_correction_T_min  .714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .175
_exptl_crystal_size_min          .05
_refine_diff_density_max         .730
_refine_diff_density_min         -.765
_refine_ls_extinction_coef       .0028(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   .850
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .850
_refine_ls_R_factor_all          .0558
_refine_ls_R_factor_gt           .0391
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0629P)^2^+3.8292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1048
_reflns_number_gt                4500
_reflns_number_total             5620
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1063.cif
_cod_data_source_block           I
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012206
_cod_database_fobs_code          2012206