(Isothiocyanato)[(1<i>RS</i>,4<i>RS</i>,8<i>SR</i>,11<i>SR</i>)-1,4,8,11-tetraazacyclotetradecane]copper(II) Thiocyanate, [Cu(NCS)(cyclam)](SCN)
Lu, T.-H.; Tahirov, T. H.; Liu, Y.-L.; Chung, C.-S.; Huang, C.-C.; Hong, Y.-S.; Acta Crystallographica Section C 52 (1996) 1093–1095; doi:10.1107/S0108270195016519

data_2004899
_publ_section_title
;(Isothiocyanato)[(1<i>RS</i>,4<i>RS</i>,8<i>SR</i>,11<i>SR</i>)-1,4,8,11-tetraazacyclotetradecane]copper(II)
 Thiocyanate, [Cu(NCS)(cyclam)](SCN)
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1093
_journal_page_last               1095
_journal_paper_doi               10.1107/S0108270195016519
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu1 (N C S) (C10 H24 N4)](S C N)'
_chemical_formula_sum            'C12 H24 Cu N6 S2'
_chemical_formula_weight         380.02
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n -21'
_symmetry_space_group_name_H-M   'P m c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3580(10)
_cell_length_b                   13.4080(10)
_cell_length_c                   13.7550(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      16.12
_cell_measurement_theta_min      7.64
_cell_volume                     1725.9(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1986)'
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_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  0.03
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5183
_diffrn_reflns_theta_max         29.9
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.50
_exptl_absorpt_correction_T_max  0.6800
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    none
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.34(7)
_refine_diff_density_min         -0.40(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.53
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1778
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1778
_reflns_number_total             2645
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            kh1068.cif
_cod_data_source_block           kh1068a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2004899