(Cu<i>X</i>)~<i>n~</i> Helical Chains in [Pt(S~2~CNEt~2~)~2~Cu~2~<i>X</i>~2~] (<i>X</i> = Br, Cl)
Tokoro, K.; Ebihara, M.; Kawamura, T.; Acta Crystallographica Section C 51 (1995) 2010–2013; doi:10.1107/S0108270195001855

data_2004027
_publ_section_title
;
 (Cu<i>X</i>)~<i>n~</i> Helical Chains in
 [Pt(S~2~CNEt~2~)~2~Cu~2~<i>X</i>~2~] (<i>X</i> = Br, Cl)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2010
_journal_page_last               2013
_journal_paper_doi               10.1107/S0108270195001855
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C10 H20 Cl2 Cu2 N2 Pt S4'
_chemical_formula_sum            'C10 H20 Cl2 Cu2 N2 Pt S4'
_chemical_formula_weight         689.62
_chemical_name_systematic
;
poly[bis-{\m~2~-(chloro)-copper(I)}-bis-\m~3~-(N,N-diethyldithiocarbamato-
S,S,S',S')-platinum(II)]
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.835(2)
_cell_length_b                   15.835(2)
_cell_length_c                   15.037(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.88
_cell_measurement_theta_min      12.63
_cell_volume                     3770.5(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'PROCESS TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  'FINISH TEXSAN'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution
'PROCESS TEXSAN (Molecular Structure Corporation, 1993)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2413
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -2.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.084
_exptl_absorpt_correction_T_max  0.27
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.15
_refine_diff_density_min         -1.07
_refine_ls_extinction_coef       1.11E-7(6)
_refine_ls_extinction_method
'Zachariasen type 2 Gaussian isotropic (Zachariasen, 1968)'
_refine_ls_goodness_of_fit_obs   1.73
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1650
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+(0.09F)^2^/4]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.037
_reflns_number_observed          1650
_reflns_number_total             2255
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1152.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F)+(0.09F)^2^/4]' 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)+(0.09F)^2^/4]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3770.5(9)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2004027