Bis(2-amino-4-chloromethylthiazolium) Tetrachlorocuprate at 200 and 100K and Bis(2-amino-4-methylthiazolium) Tetrachlorocuprate at 100K
Fernández, V.; Doadrio, J. C.; García-Granda, S.; Pertierra, P.; Acta Crystallographica Section C 52 (1996) 1412–1415; doi:10.1107/S010827019501225X

data_2005002
_publ_section_title
;
 Bis(2-amino-4-chloromethylthiazolium) Tetrachlorocuprate at 200 and
 100K and Bis(2-amino-4-methylthiazolium) Tetrachlorocuprate at 100K
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1412
_journal_page_last               1415
_journal_paper_doi               10.1107/S010827019501225X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C4 H7 N2 S)2 [Cu Cl4]'
_chemical_formula_moiety         '2(C4 H6 Cl1 N2 S1 +),Cu Cl4 2-'
_chemical_formula_sum            'C8 H12 Cl6 Cu N4 S2'
_chemical_formula_weight         504.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                64.24(5)
_cell_angle_beta                 80.03(3)
_cell_angle_gamma                84.72(3)
_cell_formula_units_Z            2
_cell_length_a                   8.168(2)
_cell_length_b                   10.919(4)
_cell_length_c                   11.437(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     904.6(8)
_computing_cell_refinement       'CRYSDA (Beurskens et al., 1992)'
_computing_data_collection
' Enraf-Nonius CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'DATAR (local program)'
_computing_molecular_graphics    'EUCLID (Spek, 1982)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-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  0.015
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3417
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        12
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.319
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.517
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.087
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         3171
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_obs          0.0283
_refine_ls_shift/esd_max         -0.861
_refine_ls_shift/esd_mean        0.385
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0468P)^2^ + 1.5174P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0816
_refine_ls_wR_factor_obs         0.0797
_reflns_number_observed          2751
_reflns_number_total             3171
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1065.cif
_cod_data_source_block           t9k100
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

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^) +
(0.0468P)^2^ + 1.5174P] 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^) + (0.0468P)^2^ +
1.5174P] 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        904.7(8)
_cod_database_code               2005002