(4,7-Dimethyl-4,7-diazadecanediamide)diisothiocyanatocopper(II)
Lin, J.-L.; Lu, T.-H.; Tahirov, T. H.; Liu, Y.-L.; Chi, T.-Y.; Chung, C.-S.; Acta Crystallographica Section C 50 (1994) 1003–1005; doi:10.1107/S0108270193013137

data_2009829
_publ_section_title
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 (4,7-Dimethyl-4,7-diazadecanediamide)diisothiocyanatocopper(II)
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_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1003
_journal_page_last               1005
_journal_paper_doi               10.1107/S0108270193013137
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H22 Cu N6 O2 S2'
_chemical_formula_weight         410.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.48(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.980(5)
_cell_length_b                   15.160(4)
_cell_length_c                   14.300(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      16.2
_cell_measurement_theta_min      7.25
_cell_volume                     3674(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  .021
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3337
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        +-1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.42
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8351
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.44
_refine_diff_density_max         0.60(7)
_refine_diff_density_min         -0.59(7)
_refine_ls_extinction_coef       '0.42(6) mm'
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   1.09
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2594
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.032
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.002|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2594
_reflns_number_total             3224
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            as1076.cif
_cod_data_source_block           as1076a
_cod_depositor_comments
;
 Correcting space group symmetry operation list:
 1) Adding symmetry operations that are required by the '-C 2yc' space group:
    -x+1/2,-y+1/2,-z
    -x+1/2,y+1/2,-z+1/2
    x+1/2,-y+1/2,z+1/2

 Adding the space group number.

 Antanas Vaitkus,
 2017-07-20

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.002|F~o~|^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~o~) + 0.002|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12 H22 Cu1 N6 O2 S2'
_cod_database_code               2009829