1,4-Dimethylpyridinium Bis(6,7-dihydro-5<i>H</i>-1,4-dithiepine-2,3-dithiolato-<i>S</i>,<i>S</i>')cuprate(III)
Fun, H.-K.; Sivakumar, K.; Zuo, J.-L.; You, F.; You, X.-Z.; Acta Crystallographica Section C 52 (1996) 2153–2155; doi:10.1107/S0108270196003757

data_2005401
_publ_section_title
;1,4-Dimethylpyridinium
 Bis(6,7-dihydro-5<i>H</i>-1,4-dithiepine-2,3-dithiolato-<i>S</i>,<i>S</i>')cuprate(III)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2153
_journal_page_last               2155
_journal_paper_doi               10.1107/S0108270196003757
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '(C7 H10 N) [Cu (C5 H6 S4)2]'
_chemical_formula_sum            'C17 H22 Cu N S8'
_chemical_formula_weight         560.38
_chemical_name_systematic
;
1,4-Dimethyl-Pyridinium bis(6,7-dihydro-5H-1,4-dithiepin-2,3-dithiolato)
Cuprate (III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 96.770(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.2145(7)
_cell_length_b                   8.9516(6)
_cell_length_c                   12.5214(8)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      8
_cell_volume                     1136.93(13)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics
'SHELXTL/PC. Geometrical calculations: PARST (Nardelli, 1983)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \q/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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3419
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.700
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type
'empirical via \y scans (XSCANS; Siemens, 1994)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.957
_refine_ls_goodness_of_fit_obs   1.044
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_restrained_S_obs      1.044
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_obs          0.0449
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0939P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1332
_refine_ls_wR_factor_obs         0.1255
_reflns_number_observed          1978
_reflns_number_total             2608
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1254.cif
_cod_data_source_block           ampycp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (11
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005401