#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/48/2004899.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004899
loop_
_publ_author_name
'Lu, T.-H.'
'Tahirov, T. H.'
'Liu, Y.-L.'
'Chung, C.-S.'
'Huang, C.-C.'
'Hong, Y.-S.'
_publ_section_title
;(Isothiocyanato)[(1RS,4RS,8SR,11SR)-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       θ/2θ
_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/σ²(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
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2-y,1/2+z
1/2-x,y,z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cu .75 .29737(3) .12977(3) 3.72(2)
S(1) .75 .08827(7) .44108(8) 5.51(5)
S(2) .6417(6) .7923(4) .1264(4) 7.60(19)
N(1) .5930(2) .21194(14) .07476(18) 4.06(9)
N(2) .5924(2) .38608(16) .17990(18) 4.27(9)
N(3) .75 .2171(4) .2882(3) 8.1(3)
N(4) .5725(11) .8391(8) .1180(5) 8.3(5)
C(1) .4607(3) .2426(3) .1235(3) 5.63(15)
C(2) .4603(3) .3553(3) .1290(3) 5.75(16)
C(3) .6145(4) .4950(2) .1788(2) 5.05(13)
C(4) .75 .5251(3) .2303(4) 5.4(2)
C(5) .75 .0720(3) .0270(4) 5.8(2)
C(6) .6146(4) .10278(19) .0784(3) 5.38(14)
C(7) .75 .1650(3) .3509(3) 4.28(16)
C(8) .6874(17) .8200(10) .1241(12) 5.9(5)
H(N1) .585(3) .2294(19) .016(2) 4.4(7)
H(N2) .588(4) .376(3) .239(2) 6.8(9)
H(1) .465(4) .216(2) .192(3) 7.1(9)
H(2) .372(4) .215(2) .086(2) 6.3(7)
H(3) .464(3) .385(2) .063(2) 5.1(7)
H(4) .387(4) .379(3) .158(2) 7.0(9)
H(5) .535(4) .526(2) .208(2) 6.9(8)
H(6) .620(4) .516(2) .107(2) 6.6(8)
H(7) .75 .597(3) .236(3) 6.2(10)
H(8) .75 .499(3) .294(3) 5.5(10)
H(9) .75 .101(4) -.033(4) 7.1(13)
H(10) .75 .002(5) .029(4) 9.1(14)
H(11) .534(4) .073(2) .04(3) 7.3(9)
H(12) .623(3) .085(2) .142(2) 4.9(6)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N(1) Cu N(1) . 3_655 93.88(9) yes
N(1) Cu N(2) . . 86.00(9) yes
N(1) Cu N(2) . 3_655 177.71(10) yes
N(2) Cu N(2) . 3_655 94.02(9) yes
N(1) Cu N(3) . . 94.89(11) yes
N(2) Cu N(3) . . 87.39(11) yes
Cu N(1) C(1) . . 106.55(17) yes
Cu N(1) C(6) . . 116.85(19) yes
C(1) N(1) C(6) . . 112.2(2) yes
Cu N(2) C(2) . . 106.53(18) yes
Cu N(3) C(7) . . 167.3(4) yes
Cu N(2) C(3) . . 118.57(18) yes
C(2) N(2) C(3) . . 112.8(2) yes
N(1) C(1) C(2) . . 107.8(2) yes
N(2) C(2) C(1) . . 107.5(2) yes
N(2) C(3) C(4) . . 112.2(3) yes
C(3) C(4) C(3) . 3_655 114.5(3) yes
C(6) C(5) C(6) . 3_655 114.3(4) yes
N(1) C(6) C(5) . . 111.7(3) yes
S(1) C(7) N(3) . . 179.3(4) yes
S(2) C(8) N(4) 3_655 . 176.7(15) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N(1) . 2.011(2) yes
Cu N(2) . 2.016(2) yes
Cu N(3) . 2.430(4) yes
S(1) C(7) . 1.612(4) yes
N(1) C(1) . 1.467(4) yes
N(1) C(6) . 1.478(3) yes
S(2) C(8) 3_655 1.642(18) yes
N(2) C(2) . 1.479(4) yes
N(2) C(3) . 1.476(3) yes
N(3) C(7) . 1.110(6) yes
C(1) C(2) . 1.513(5) yes
C(3) C(4) . 1.508(4) yes
C(5) C(6) . 1.508(4) yes
N(4) C(8) . 1.11(2) yes
