#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:23:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180336 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/05/7200516.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_7200516
loop_
_publ_author_name
'Ren, Shi-Bin'
'Yang, Xiao-Li'
'Zhang, Jun'
'Li, Yi-Zhi'
'Zheng, You-Xuan'
'Du, Hong-Bin'
'You, Xiao-Zeng'
_publ_section_title
;
 An infinite photoluminescent coordination nanotube
 [CuSCN(L)]·(DMF)0.5
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              246
_journal_paper_doi               10.1039/b817229c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         '2(C14 H14 Cu N3 S), C3 H7 N O'
_chemical_formula_sum            'C31 H35 Cu2 N7 O S2'
_chemical_formula_weight         712.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.2664(17)
_cell_length_b                   5.8748(5)
_cell_length_c                   13.1428(11)
_cell_measurement_reflns_used    4066
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      3.10
_cell_volume                     1564.8(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7974
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²+0.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                1452
_reflns_number_total             1609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817229c.txt
_cod_data_source_block           271117b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'Pnnm '
_cod_database_code               7200516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0000 0.5000 0.2781(3) 0.0300(8) Uani 1 2 d S . .
H1A H 0.0165 0.3794 0.2345 0.036 Uiso 0.50 1 calc PR . .
H1B H -0.0165 0.6206 0.2345 0.036 Uiso 0.50 1 calc PR . .
C2 C 0.05716(12) 0.5928(5) 0.34102(19) 0.0324(6) Uani 1 1 d . . .
H2A H 0.0425 0.7228 0.3805 0.039 Uiso 1 1 calc R . .
H2B H 0.0727 0.4769 0.3877 0.039 Uiso 1 1 calc R . .
C3 C 0.11199(11) 0.6628(5) 0.27103(19) 0.0293(5) Uani 1 1 d . . .
C4 C 0.16169(11) 0.5137(5) 0.24717(19) 0.0304(5) Uani 1 1 d . . .
H4 H 0.1643 0.3734 0.2797 0.036 Uiso 1 1 calc R . .
C5 C 0.20823(13) 0.5733(5) 0.1742(2) 0.0313(6) Uani 1 1 d . . .
H5 H 0.2416 0.4696 0.1595 0.038 Uiso 1 1 calc R . .
C6 C 0.16081(14) 0.9190(5) 0.1488(2) 0.0381(6) Uani 1 1 d . . .
H6 H 0.1597 1.0593 0.1161 0.046 Uiso 1 1 calc R . .
C7 C 0.11357(14) 0.8723(5) 0.2216(2) 0.0380(6) Uani 1 1 d . . .
H7 H 0.0823 0.9824 0.2378 0.046 Uiso 1 1 calc R . .
C8 C 0.32412(17) 1.3309(6) 0.0000 0.0263(7) Uani 1 2 d S . .
C9 C -0.0021(8) 0.847(2) 0.0000 0.075(3) Uani 0.50 2 d SP . .
H9A H -0.0464 0.9041 0.0000 0.113 Uiso 0.50 2 d SPR . .
H9B H 0.0206 0.8995 0.0596 0.113 Uiso 0.25 1 d PR . .
H9C H 0.0206 0.8995 -0.0596 0.113 Uiso 0.25 1 d PR . .
C10 C 0.0627(2) 0.4928(9) 0.0000 0.0527(11) Uani 0.50 2 d SP . .
H10A H 0.0960 0.3764 0.0000 0.079 Uiso 0.50 2 d SPR . .
H10B H 0.0676 0.5857 0.0596 0.079 Uiso 0.25 1 d PR . .
H10C H 0.0676 0.5857 -0.0596 0.079 Uiso 0.25 1 d PR . .
C11 C 0.0627(2) 0.4928(9) 0.0000 0.0527(11) Uani 0.50 2 d SP . .
H11A H 0.1027 0.5805 0.0000 0.063 Uiso 0.50 2 d SPR . .
Cu1 Cu 0.27035(2) 0.83872(8) 0.0000 0.03009(17) Uani 1 2 d S . .
N1 N 0.20792(10) 0.7713(4) 0.12370(16) 0.0294(5) Uani 1 1 d . . .
N2 N 0.29942(18) 1.1523(5) 0.0000 0.0339(7) Uani 1 2 d S . .
N3 N -0.0037(5) 0.6015(17) 0.0000 0.063(2) Uani 0.50 2 d SP . .
O1 O 0.0640(4) 0.2562(12) 0.0000 0.0536(16) Uani 0.50 2 d SP . .
S2 S 0.35909(4) 1.58631(16) 0.0000 0.0339(2) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 '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
C2 C1 C2 114.3(3) . 2_565 ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 2_565 . ?
C2 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 2_565 . ?
H1A C1 H1B 107.6 . . ?
C3 C2 C1 109.2(2) . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C7 116.2(2) . . ?
C4 C3 C2 120.6(2) . . ?
C7 C3 C2 123.1(2) . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.9(2) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
N1 C6 C7 122.6(2) . . ?
N1 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C3 121.0(2) . . ?
C6 C7 H7 119.5 . . ?
C3 C7 H7 119.5 . . ?
N2 C8 S2 179.8(3) . . ?
O1 C9 N3 63.0(8) 5_565 . ?
O1 C9 C9 118.4(13) 5_565 5_575 ?
N3 C9 C9 178.6(17) . 5_575 ?
O1 C9 H9A 46.3 5_565 . ?
N3 C9 H9A 109.3 . . ?
C9 C9 H9A 72.1 5_575 . ?
O1 C9 H9B 124.8 5_565 . ?
N3 C9 H9B 109.6 . . ?
C9 C9 H9B 69.8 5_575 . ?
H9A C9 H9B 109.5 . . ?
O1 C9 H9C 124.8 5_565 . ?
N3 C9 H9C 109.6 . . ?
C9 C9 H9C 69.8 5_575 . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 O1 66.2(6) 5_565 . ?
N3 C10 N3 50.2(8) 5_565 . ?
O1 C10 N3 116.4(6) . . ?
N3 C10 H10A 109.7 5_565 . ?
N3 C10 H10A 159.9 . . ?
N3 C10 H10B 109.3 5_565 . ?
O1 C10 H10B 124.5 . . ?
N3 C10 H10B 81.3 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.3 5_565 . ?
O1 C10 H10C 124.5 . . ?
N3 C10 H10C 81.3 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C10 H11A 172.4 5_565 . ?
O1 C10 H11A 121.4 . . ?
N3 C10 H11A 122.2 . . ?
H10A C10 H11A 77.9 . . ?
H10B C10 H11A 67.0 . . ?
H10C C10 H11A 67.0 . . ?
N2 Cu1 N1 111.32(9) . 6 ?
N2 Cu1 N1 111.32(9) . . ?
N1 Cu1 N1 101.60(11) 6 . ?
N2 Cu1 S2 111.77(11) . 1_545 ?
N1 Cu1 S2 110.19(6) 6 1_545 ?
N1 Cu1 S2 110.19(6) . 1_545 ?
C6 N1 C5 116.5(2) . . ?
C6 N1 Cu1 120.10(18) . . ?
C5 N1 Cu1 123.04(18) . . ?
C8 N2 Cu1 172.2(3) . . ?
N3 N3 C11 72.3(10) 5_565 5_565 ?
N3 N3 C10 72.3(10) 5_565 5_565 ?
N3 N3 C9 171.6(15) 5_565 . ?
C11 N3 C9 116.1(9) 5_565 . ?
C10 N3 C9 116.1(9) 5_565 . ?
N3 N3 O1 131.5(14) 5_565 5_565 ?
C11 N3 O1 59.2(6) 5_565 5_565 ?
C10 N3 O1 59.2(6) 5_565 5_565 ?
C9 N3 O1 56.9(8) . 5_565 ?
N3 N3 C10 57.5(8) 5_565 . ?
C11 N3 C10 129.8(8) 5_565 . ?
C9 N3 C10 114.1(10) . . ?
O1 N3 C10 171.0(9) 5_565 . ?
C10 O1 C9 114.7(7) . 5_565 ?
C10 O1 N3 54.6(5) . 5_565 ?
C9 O1 N3 60.1(7) 5_565 5_565 ?
C9 O1 H10A 158.3 5_565 . ?
N3 O1 H10A 98.2 5_565 . ?
C8 S2 Cu1 104.22(12) . 1_565 ?
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
C1 C2 1.524(3) . ?
C1 C2 1.524(3) 2_565 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.500(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.371(4) . ?
C3 C7 1.392(4) . ?
C4 C5 1.390(3) . ?
C4 H4 0.9300 . ?
C5 N1 1.339(3) . ?
C5 H5 0.9300 . ?
C6 N1 1.332(4) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N2 1.163(5) . ?
C8 S2 1.659(3) . ?
C9 O1 1.392(18) 5_565 ?
C9 N3 1.440(15) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N3 1.319(12) 5_565 ?
C10 O1 1.390(9) . ?
C10 N3 1.489(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H11A 0.9601 . ?
Cu1 N2 1.934(3) . ?
Cu1 N1 2.098(2) 6 ?
Cu1 N1 2.098(2) . ?
Cu1 S2 2.3309(10) 1_545 ?
S2 Cu1 2.3309(10) 1_565 ?
