#------------------------------------------------------------------------------
#$Date: 2016-03-29 03:44:30 +0300 (Tue, 29 Mar 2016) $
#$Revision: 180576 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344877.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4344877
loop_
_publ_author_name
'Blake, Alexander J.'
'Brooks, Neil R.'
'Champness, Neil R.'
'Crew, Marcello'
'Hanton, Lyall R.'
'Hubberstey, Peter'
'Parsons, Simon'
'Schröder, Martin'
_publ_section_title
;
 Two- and three-dimensional CuSCN co-ordination networks including new
 CuSCN structural motifs
;
_journal_coden_ASTM              JCDTBI
_journal_issue                   16
_journal_name_full
;
 Journal of the Chemical Society, Dalton Transactions:
 Inorganic Chemistry (1972-1999)
;
_journal_page_first              2813
_journal_page_last               2817
_journal_paper_doi               10.1039/a903218e
_journal_year                    1999
_chemical_formula_moiety         '[Cu2(SCN)2(bpe)]n'
_chemical_formula_sum            'C14 H10 Cu2 N4 S2'
_chemical_formula_weight         425.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.802(19)
_cell_angle_beta                 103.338(19)
_cell_angle_gamma                101.623(17)
_cell_formula_units_Z            1
_cell_length_a                   5.7282(17)
_cell_length_b                   7.049(2)
_cell_length_c                   9.861(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     367.9(2)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe Stadi-4'
_diffrn_measurement_method       Omega-theta
_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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3465
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        -2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.172
_exptl_absorpt_correction_T_max  0.7854
_exptl_absorpt_correction_T_min  0.5290
_exptl_absorpt_correction_type   'Optimised integration'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0013(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1307
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0259P)²+0.2747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0509
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                1127
_reflns_number_total             1307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            903218e.txt
_cod_data_source_block           cuscn2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+0.2747P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0259P)^2^+0.2747P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 4287 2015-11-16 14:04:37Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4344877
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15316(3) -0.00076(3) 0.13646(2) 0.03243(6) Uani 1 d . . .
N4 N -0.0111(3) -0.1651(2) 0.24935(17) 0.0243(5) Uani 0.80 d P A 1
C9 C 0.1052(4) -0.1694(3) 0.3810(2) 0.0247(5) Uani 0.80 d P A 1
H9 H 0.2763 -0.1078 0.4148 0.030 Uiso 0.80 calc PR A 1
C8 C -0.0036(3) -0.2562(3) 0.4719(2) 0.0236(5) Uani 0.80 d P A 1
H8 H 0.0913 -0.2522 0.5644 0.028 Uiso 0.80 calc PR A 1
C7 C -0.2563(3) -0.3505(3) 0.42574(19) 0.0191(5) Uani 0.80 d P A 1
C6 C -0.3817(3) -0.3515(3) 0.2857(2) 0.0228(5) Uani 0.80 d P A 1
H6 H -0.5520 -0.4146 0.2479 0.027 Uiso 0.80 calc PR A 1
C5 C -0.2533(4) -0.2594(3) 0.2043(2) 0.0268(5) Uani 0.80 d P A 1
H5 H -0.3413 -0.2626 0.1104 0.032 Uiso 0.80 calc PR A 1
C10 C -0.3830(3) -0.4437(2) 0.51824(18) 0.0191(4) Uani 0.80 d PD . 1
H10 H -0.2901 -0.4224 0.6142 0.023 Uiso 0.80 calc PR . 1
N4' N -0.0243(6) -0.1624(5) 0.2459(4) 0.0171(18) Uiso 0.20 d PG A 2
C9' C 0.0747(7) -0.1781(7) 0.3848(4) 0.032(3) Uiso 0.20 d PG A 2
H9' H 0.2426 -0.1164 0.4331 0.038 Uiso 0.20 calc PR A 2
C8' C -0.0746(9) -0.2850(8) 0.4522(4) 0.0131(16) Uiso 0.20 d PG A 2
H8' H -0.0077 -0.2956 0.5461 0.016 Uiso 0.20 calc PR A 2
C7' C -0.3229(9) -0.3762(7) 0.3808(6) 0.0066(14) Uiso 0.20 d PG A 2
C6' C -0.4219(6) -0.3605(7) 0.2419(6) 0.0150(17) Uiso 0.20 d PG A 2
H6' H -0.5898 -0.4222 0.1936 0.018 Uiso 0.20 calc PR A 2
C5' C -0.2726(6) -0.2536(6) 0.1745(4) 0.0068(15) Uiso 0.20 d PG A 2
H5' H -0.3395 -0.2430 0.0806 0.008 Uiso 0.20 calc PR A 2
C10' C -0.532(2) -0.5024(16) 0.4325(6) 0.057(3) Uiso 0.20 d PD . 2
H10' H -0.6882 -0.5744 0.3703 0.068 Uiso 0.20 calc PR . 2
S1 S 0.05536(6) -0.25871(5) -0.09674(4) 0.02365(10) Uani 1 d . . .
N3 N 0.5001(2) -0.12658(19) -0.16653(14) 0.0257(3) Uani 1 d . . .
C2 C 0.3164(3) -0.1811(2) -0.13943(16) 0.0203(4) Uani 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.02570(9) 0.03960(11) 0.03950(10) 0.01777(8) 0.01984(7) 0.00519(8)
N4 0.0239(7) 0.0253(8) 0.0304(8) 0.0120(6) 0.0157(6) 0.0071(6)
C9 0.0241(8) 0.0263(9) 0.0270(9) 0.0081(8) 0.0114(7) 0.0076(7)
C8 0.0196(8) 0.0256(9) 0.0245(9) 0.0075(8) 0.0043(7) 0.0041(7)
C7 0.0239(8) 0.0189(8) 0.0129(8) 0.0028(7) 0.0031(7) 0.0055(7)
C6 0.0172(8) 0.0274(9) 0.0219(9) 0.0081(8) 0.0037(7) 0.0018(7)
C5 0.0297(9) 0.0367(10) 0.0189(8) 0.0162(8) 0.0059(7) 0.0117(8)
C10 0.0250(7) 0.0229(8) 0.0147(8) 0.0093(7) 0.0110(6) 0.0074(7)
S1 0.01883(15) 0.02447(18) 0.02769(18) 0.00569(15) 0.00984(14) 0.00244(14)
N3 0.0198(5) 0.0314(7) 0.0265(6) 0.0052(5) 0.0092(5) 0.0064(5)
C2 0.0202(6) 0.0202(7) 0.0187(7) 0.0020(6) 0.0033(5) 0.0066(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N4 130.51(6) 2_655 . y
N3 Cu1 N4' 132.70(11) 2_655 . y
N4 Cu1 N4' 2.37(12) . . y
N3 Cu1 S1 104.05(5) 2_655 2 y
N4 Cu1 S1 109.41(5) . 2 y
N4' Cu1 S1 107.31(11) . 2 y
N3 Cu1 S1 102.05(5) 2_655 . y
N4 Cu1 S1 100.04(5) . . y
N4' Cu1 S1 99.90(10) . . y
S1 Cu1 S1 109.33(3) 2 . y
N3 Cu1 Cu1 112.93(5) 2_655 2 ?
N4 Cu1 Cu1 115.80(5) . 2 ?
N4' Cu1 Cu1 113.81(10) . 2 ?
S1 Cu1 Cu1 56.25(2) 2 2 ?
S1 Cu1 Cu1 53.08(2) . 2 ?
C9 N4 C5 115.28(17) . . ?
C9 N4 Cu1 121.96(12) . . ?
C5 N4 Cu1 122.33(14) . . ?
N4 C9 C8 125.26(17) . . ?
C9 C8 C7 119.29(18) . . ?
C8 C7 C6 116.35(18) . . ?
C8 C7 C10 121.77(16) . . ?
C6 C7 C10 121.88(15) . . ?
C5 C6 C7 119.27(16) . . ?
N4 C5 C6 124.52(18) . . ?
C10 C10 C7 127.3(2) 2_446 . ?
C9' N4' C5' 120.0 . . ?
C9' N4' Cu1 125.91(17) . . ?
C5' N4' Cu1 113.96(17) . . ?
C8' C9' N4' 120.0 . . ?
C9' C8' C7' 120.0 . . ?
C8' C7' C6' 120.0 . . ?
C8' C7' C10' 130.2(4) . . ?
C6' C7' C10' 109.7(4) . . ?
C5' C6' C7' 120.0 . . ?
C6' C5' N4' 120.0 . . ?
C10' C10' C7' 114.0(12) 2_446 . ?
C2 S1 Cu1 102.01(6) . 2 ?
C2 S1 Cu1 97.92(5) . . ?
Cu1 S1 Cu1 70.67(3) 2 . ?
C2 N3 Cu1 158.99(12) . 2_655 ?
N3 C2 S1 178.77(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.9361(13) 2_655 y
Cu1 N4 1.9988(18) . y
Cu1 N4' 1.999(4) . y
Cu1 S1 2.4203(8) 2 y
Cu1 S1 2.5171(9) . y
Cu1 Cu1 2.8568(9) 2 y
N4 C9 1.324(3) . ?
N4 C5 1.341(2) . ?
C9 C8 1.369(3) . ?
C8 C7 1.393(2) . ?
C7 C6 1.400(3) . ?
C7 C10 1.459(3) . ?
C6 C5 1.372(3) . ?
C10 C10 1.341(3) 2_446 ?
N4' C9' 1.3900 . ?
N4' C5' 1.3900 . ?
C9' C8' 1.3900 . ?
C8' C7' 1.3900 . ?
C7' C6' 1.3900 . ?
C7' C10' 1.583(12) . ?
C6' C5' 1.3900 . ?
C10' C10' 1.289(12) 2_446 ?
S1 C2 1.6613(16) . ?
S1 Cu1 2.4203(8) 2 ?
N3 C2 1.154(2) . ?
N3 Cu1 1.9361(13) 2_655 ?
