#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014265.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_7014265
loop_
_publ_author_name
'Talukder, Pritha'
'Datta, Amitabha'
'Mitra, Samiran'
'Rosair, Georgina'
'El Fallah, M. Salah'
'Ribas, Joan'
_publ_section_title
;
 End-to-end single cyanato and thiocyanato bridged Cu(II) polymers with
 a new tridentate Schiff base ligand: crystal structure and magnetic
 properties.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4161
_journal_page_last               4167
_journal_paper_doi               10.1039/b413084g
_journal_year                    2004
_chemical_formula_sum            'C15 H19 Cu N3 O S'
_chemical_formula_weight         352.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1950(10)
_cell_length_b                   8.302(3)
_cell_length_c                   17.262(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.49
_cell_measurement_theta_min      2.35
_cell_volume                     1604.0(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3787
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.5976
_exptl_absorpt_correction_T_min  0.5412
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1968'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+0.8198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                2391
_reflns_number_total             2829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b413084g.txt
_cod_data_source_block           sm56a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7014265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Cu1 Cu 0.66455(3) 0.16908(4) 0.624650(17) 0.01356(13) Uani 1 1 d . . .
O1 O 0.50667(17) 0.2409(3) 0.64819(10) 0.0180(4) Uani 1 1 d . . .
N1 N 0.6862(2) 0.0999(3) 0.73222(14) 0.0215(6) Uani 1 1 d . . .
S1 S 0.73985(7) -0.01878(9) 0.88049(4) 0.01891(19) Uani 1 1 d . . .
C111 C 0.7078(2) 0.0485(3) 0.79353(15) 0.0146(6) Uani 1 1 d . . .
C1 C 0.4312(2) 0.2999(3) 0.59845(15) 0.0141(6) Uani 1 1 d . . .
C2 C 0.3247(3) 0.3810(3) 0.63271(15) 0.0137(6) Uani 1 1 d . . .
C3 C 0.3316(3) 0.4319(4) 0.70996(15) 0.0172(6) Uani 1 1 d . . .
H3 H 0.4006 0.4119 0.7393 0.021 Uiso 1 1 calc R . .
C4 C 0.2369(3) 0.5118(4) 0.74322(17) 0.0225(7) Uani 1 1 d . . .
H4 H 0.2438 0.5465 0.7943 0.027 Uiso 1 1 calc R . .
C5 C 0.1324(3) 0.5408(4) 0.70157(17) 0.0236(7) Uani 1 1 d . . .
H5 H 0.0690 0.5940 0.7244 0.028 Uiso 1 1 calc R . .
C6 C 0.1235(3) 0.4889(4) 0.62477(18) 0.0222(7) Uani 1 1 d . . .
H6 H 0.0534 0.5071 0.5963 0.027 Uiso 1 1 calc R . .
C7 C 0.2183(3) 0.4105(4) 0.59054(16) 0.0179(6) Uani 1 1 d . . .
H7 H 0.2113 0.3772 0.5392 0.022 Uiso 1 1 calc R . .
C8 C 0.4423(2) 0.2945(3) 0.51854(16) 0.0144(6) Uani 1 1 d . . .
H8 H 0.3803 0.3390 0.4889 0.017 Uiso 1 1 calc R . .
C9 C 0.5394(3) 0.2273(3) 0.47773(15) 0.0141(6) Uani 1 1 d . . .
C10 C 0.5266(3) 0.2187(4) 0.39078(15) 0.0186(6) Uani 1 1 d . . .
H10A H 0.5881 0.2820 0.3676 0.028 Uiso 1 1 calc R . .
H10B H 0.4498 0.2599 0.3750 0.028 Uiso 1 1 calc R . .
H10C H 0.5336 0.1087 0.3743 0.028 Uiso 1 1 calc R . .
N10 N 0.6374(2) 0.1762(3) 0.51312(12) 0.0133(5) Uani 1 1 d . . .
C11 C 0.7361(3) 0.1121(4) 0.46800(15) 0.0175(6) Uani 1 1 d . . .
H11A H 0.7434 0.1717 0.4200 0.021 Uiso 1 1 calc R . .
H11B H 0.7220 -0.0003 0.4555 0.021 Uiso 1 1 calc R . .
C12 C 0.8498(3) 0.1293(4) 0.51732(15) 0.0179(6) Uani 1 1 d . . .
H12A H 0.9134 0.0669 0.4946 0.021 Uiso 1 1 calc R . .
H12B H 0.8744 0.2414 0.5185 0.021 Uiso 1 1 calc R . .
C13 C 0.8182(3) -0.1050(4) 0.59996(18) 0.0223(7) Uani 1 1 d . . .
H13A H 0.8899 -0.1533 0.5810 0.033 Uiso 1 1 calc R . .
H13B H 0.7514 -0.1381 0.5681 0.033 Uiso 1 1 calc R . .
H13C H 0.8062 -0.1388 0.6524 0.033 Uiso 1 1 calc R . .
N13 N 0.8295(2) 0.0726(3) 0.59732(13) 0.0156(5) Uani 1 1 d . . .
C14 C 0.9314(3) 0.1206(4) 0.64832(17) 0.0212(6) Uani 1 1 d . . .
H14A H 1.0037 0.0742 0.6293 0.032 Uiso 1 1 calc R . .
H14B H 0.9183 0.0827 0.7000 0.032 Uiso 1 1 calc R . .
H14C H 0.9384 0.2358 0.6487 0.032 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
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
O1 Cu1 N10 94.22(9) . . ?
O1 Cu1 N1 89.28(9) . . ?
N10 Cu1 N1 164.57(11) . . ?
O1 Cu1 N13 175.25(10) . . ?
N10 Cu1 N13 84.79(9) . . ?
N1 Cu1 N13 90.48(10) . . ?
O1 Cu1 S1 94.20(7) . 2_656 ?
N10 Cu1 S1 89.59(7) . 2_656 ?
N1 Cu1 S1 105.15(9) . 2_656 ?
N13 Cu1 S1 90.44(7) . 2_656 ?
C1 O1 Cu1 124.88(17) . . ?
C111 N1 Cu1 173.2(2) . . ?
C111 S1 Cu1 111.31(10) . 2_646 ?
N1 C111 S1 178.4(3) . . ?
O1 C1 C8 125.4(3) . . ?
O1 C1 C2 115.0(2) . . ?
C8 C1 C2 119.6(2) . . ?
C3 C2 C7 118.1(3) . . ?
C3 C2 C1 118.8(2) . . ?
C7 C2 C1 123.1(2) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C1 C8 C9 126.1(3) . . ?
C1 C8 H8 116.9 . . ?
C9 C8 H8 116.9 . . ?
N10 C9 C8 122.4(2) . . ?
N10 C9 C10 120.7(3) . . ?
C8 C9 C10 116.9(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 N10 C11 120.1(2) . . ?
C9 N10 Cu1 125.64(19) . . ?
C11 N10 Cu1 114.22(17) . . ?
N10 C11 C12 107.4(2) . . ?
N10 C11 H11A 110.2 . . ?
C12 C11 H11A 110.2 . . ?
N10 C11 H11B 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
N13 C12 C11 110.4(2) . . ?
N13 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N13 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N13 C13 H13A 109.5 . . ?
N13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N13 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13 N13 C12 111.1(2) . . ?
C13 N13 C14 108.3(2) . . ?
C12 N13 C14 109.7(2) . . ?
C13 N13 Cu1 107.50(19) . . ?
C12 N13 Cu1 104.06(17) . . ?
C14 N13 Cu1 116.06(18) . . ?
N13 C14 H14A 109.5 . . ?
N13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 O1 1.9166(19) . ?
Cu1 N10 1.944(2) . ?
Cu1 N1 1.954(2) . ?
Cu1 N13 2.076(2) . ?
Cu1 S1 2.8058(12) 2_656 ?
O1 C1 1.289(3) . ?
N1 C111 1.162(4) . ?
S1 C111 1.635(3) . ?
S1 Cu1 2.8058(12) 2_646 ?
C1 C8 1.388(4) . ?
C1 C2 1.501(4) . ?
C2 C3 1.400(4) . ?
C2 C7 1.406(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.422(4) . ?
C8 H8 0.9300 . ?
C9 N10 1.314(4) . ?
C9 C10 1.507(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N10 C11 1.466(3) . ?
C11 C12 1.524(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N13 1.481(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N13 1.481(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N13 C14 1.482(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N10 Cu1 O1 C1 -11.8(2) . . . . ?
N1 Cu1 O1 C1 -176.7(2) . . . . ?
N13 Cu1 O1 C1 -89.5(10) . . . . ?
S1 Cu1 O1 C1 78.1(2) 2_656 . . . ?
O1 Cu1 N1 C111 158(2) . . . . ?
N10 Cu1 N1 C111 54(2) . . . . ?
N13 Cu1 N1 C111 -18(2) . . . . ?
S1 Cu1 N1 C111 -108(2) 2_656 . . . ?
Cu1 N1 C111 S1 110(9) . . . . ?
Cu1 S1 C111 N1 -136(9) 2_646 . . . ?
Cu1 O1 C1 C8 12.4(4) . . . . ?
Cu1 O1 C1 C2 -167.01(18) . . . . ?
O1 C1 C2 C3 19.8(4) . . . . ?
C8 C1 C2 C3 -159.6(3) . . . . ?
O1 C1 C2 C7 -161.0(3) . . . . ?
C8 C1 C2 C7 19.5(4) . . . . ?
C7 C2 C3 C4 -1.2(4) . . . . ?
C1 C2 C3 C4 178.0(3) . . . . ?
C2 C3 C4 C5 1.2(5) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C5 C6 C7 C2 0.4(5) . . . . ?
C3 C2 C7 C6 0.4(4) . . . . ?
C1 C2 C7 C6 -178.7(3) . . . . ?
O1 C1 C8 C9 -1.7(5) . . . . ?
C2 C1 C8 C9 177.7(3) . . . . ?
C1 C8 C9 N10 -7.2(5) . . . . ?
C1 C8 C9 C10 173.6(3) . . . . ?
C8 C9 N10 C11 -178.3(3) . . . . ?
C10 C9 N10 C11 0.8(4) . . . . ?
C8 C9 N10 Cu1 4.1(4) . . . . ?
C10 C9 N10 Cu1 -176.7(2) . . . . ?
O1 Cu1 N10 C9 3.7(2) . . . . ?
N1 Cu1 N10 C9 106.4(4) . . . . ?
N13 Cu1 N10 C9 179.1(2) . . . . ?
S1 Cu1 N10 C9 -90.5(2) 2_656 . . . ?
O1 Cu1 N10 C11 -174.0(2) . . . . ?
N1 Cu1 N10 C11 -71.3(4) . . . . ?
N13 Cu1 N10 C11 1.4(2) . . . . ?
S1 Cu1 N10 C11 91.85(19) 2_656 . . . ?
C9 N10 C11 C12 156.8(3) . . . . ?
Cu1 N10 C11 C12 -25.4(3) . . . . ?
N10 C11 C12 N13 46.5(3) . . . . ?
C11 C12 N13 C13 71.8(3) . . . . ?
C11 C12 N13 C14 -168.4(2) . . . . ?
C11 C12 N13 Cu1 -43.6(3) . . . . ?
O1 Cu1 N13 C13 -16.5(11) . . . . ?
N10 Cu1 N13 C13 -94.61(19) . . . . ?
N1 Cu1 N13 C13 70.7(2) . . . . ?
S1 Cu1 N13 C13 175.84(18) 2_656 . . . ?
O1 Cu1 N13 C12 101.5(10) . . . . ?
N10 Cu1 N13 C12 23.32(18) . . . . ?
N1 Cu1 N13 C12 -171.39(19) . . . . ?
S1 Cu1 N13 C12 -66.23(17) 2_656 . . . ?
O1 Cu1 N13 C14 -137.9(9) . . . . ?
N10 Cu1 N13 C14 144.0(2) . . . . ?
N1 Cu1 N13 C14 -50.7(2) . . . . ?
S1 Cu1 N13 C14 54.43(19) 2_656 . . . ?
