Copper complex of 6,7-dihydro-5<i>H</i>-1,4-dithiepine-2,3-dithiolate
Yao, T.-M.; You, X.-Z.; Li, C.; Li, L.-F.; Yang, Q.-C.; Acta Crystallographica Section C 50 (1994) 67–69; doi:10.1107/S0108270193006419

data_2009394
_publ_section_title
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 Copper complex of 6,7-dihydro-5<i>H</i>-1,4-dithiepine-2,3-dithiolate
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              67
_journal_page_last               69
_journal_paper_doi               10.1107/S0108270193006419
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C16 H36 N, C10 H12 Cu S8'
_chemical_formula_sum            'C26 H48 Cu N S8'
_chemical_formula_weight         694.70
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 91.39(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   17.596(4)
_cell_length_b                   10.915(2)
_cell_length_c                   17.774(4)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    296
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.5
_cell_volume                     3412.7(13)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\w scan mode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6577
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       hexagonal_sheet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.00016
_refine_ls_extinction_method     F*=F(1+0.002F^2^/sin2\q)^-1/4^
_refine_ls_goodness_of_fit_obs   1.94
_refine_ls_hydrogen_treatment
'All H atoms calculated in riding model with fixed U~iso~'
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4138
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0637
_reflns_number_observed          4138
_reflns_number_total             6027
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            li1051.cif
_cod_data_source_block           li1051_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0002F^2^]' 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)+0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3412.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009394