#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/78/2227868.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_2227868
loop_
_publ_author_name
'Xue, Ling-Wei'
'Zhao, Gan-Qing'
'Han, Yong-Jun'
'Feng, Yun-Xiao'
_publ_section_title
;
 catena-Poly[[{2-[(2-hydroxyethyl)iminomethyl]-6-methoxyphenolato}copper(II)]-μ-thiocyanato]
;
_journal_coeditor_code           OM2356
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1172
_journal_page_last               m1173
_journal_paper_doi               10.1107/S1600536810034021
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (C10 H12 N O3) (N C S)]'
_chemical_formula_moiety         'C11 H12 Cu N2 O3 S'
_chemical_formula_sum            'C11 H12 Cu N2 O3 S'
_chemical_formula_weight         315.83
_chemical_name_systematic
;
catena-Poly[[{2-[(2-hydroxyethyl)iminomethyl]-6-
methoxyphenolato}copper(II)]-μ-thiocyanato]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.122(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.123(2)
_cell_length_b                   11.812(2)
_cell_length_c                   10.264(2)
_cell_measurement_reflns_used    1160
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      2.5
_cell_volume                     1224.1(4)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6414
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.6958
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2602
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0459
_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)+(0.0374P)²+0.2873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                1875
_reflns_number_total             2602
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om2356.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227868
_cod_database_fobs_code          2227868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.53293(4) 0.44688(4) 0.14711(4) 0.03113(16) Uani d . 1 . .
N N1 0.5018(3) 0.5378(2) 0.2957(3) 0.0287(7) Uani d . 1 . .
N N2 0.5887(3) 0.3555(3) 0.0048(3) 0.0347(8) Uani d . 1 . .
O O1 0.3542(2) 0.3978(2) 0.1187(2) 0.0313(6) Uani d . 1 . .
O O2 0.6958(2) 0.5474(2) 0.1426(3) 0.0369(7) Uani d D 1 . .
O O3 0.1241(2) 0.3292(2) 0.0317(3) 0.0502(8) Uani d . 1 . .
S S1 0.69266(9) 0.20646(9) -0.17233(10) 0.0367(3) Uani d . 1 . .
C C1 0.2666(3) 0.5001(3) 0.2971(4) 0.0299(9) Uani d . 1 . .
C C2 0.2552(3) 0.4302(3) 0.1865(4) 0.0282(8) Uani d . 1 . .
C C3 0.1256(4) 0.3941(3) 0.1410(4) 0.0356(9) Uani d . 1 . .
C C4 0.0163(4) 0.4253(4) 0.2056(4) 0.0467(11) Uani d . 1 . .
H H4 -0.0676 0.4013 0.1746 0.056 Uiso calc R 1 . .
C C5 0.0312(4) 0.4923(4) 0.3164(5) 0.0512(12) Uani d . 1 . .
H H5 -0.0428 0.5120 0.3602 0.061 Uiso calc R 1 . .
C C6 0.1528(4) 0.5294(4) 0.3616(4) 0.0423(11) Uani d . 1 . .
H H6 0.1613 0.5747 0.4358 0.051 Uiso calc R 1 . .
C C7 0.3894(4) 0.5518(3) 0.3442(3) 0.0308(9) Uani d . 1 . .
H H7 0.3874 0.5995 0.4161 0.037 Uiso calc R 1 . .
C C8 0.6186(4) 0.6025(3) 0.3450(4) 0.0353(10) Uani d . 1 . .
H H8A 0.6777 0.5550 0.3997 0.042 Uiso calc R 1 . .
H H8B 0.5922 0.6665 0.3964 0.042 Uiso calc R 1 . .
C C9 0.6868(4) 0.6430(3) 0.2283(4) 0.0394(10) Uani d . 1 . .
H H9A 0.6362 0.7034 0.1844 0.047 Uiso calc R 1 . .
H H9B 0.7744 0.6714 0.2551 0.047 Uiso calc R 1 . .
C C10 -0.0026(4) 0.2961(4) -0.0268(5) 0.0643(15) Uani d . 1 . .
H H10A -0.0477 0.2509 0.0338 0.096 Uiso calc R 1 . .
H H10B 0.0091 0.2528 -0.1043 0.096 Uiso calc R 1 . .
H H10C -0.0542 0.3624 -0.0492 0.096 Uiso calc R 1 . .
C C11 0.6318(3) 0.2926(3) -0.0683(4) 0.0265(8) Uani d . 1 . .
H H2 0.701(5) 0.568(4) 0.0643(18) 0.080 Uiso d D 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cu1 N1 . . 94.82(11) y
O1 Cu1 N2 . . 92.31(11) y
N1 Cu1 N2 . . 172.47(12) y
O1 Cu1 O2 . . 159.63(11) y
N1 Cu1 O2 . . 82.55(12) y
N2 Cu1 O2 . . 91.59(12) y
O1 Cu1 S1 . 4_566 112.18(12) y
O2 Cu1 S1 . 4_566 87.96(12) y
N1 Cu1 S1 . 4_566 87.62(12) y
N2 Cu1 S1 . 4_566 87.45(12) y
C7 N1 C8 . . 120.9(3) ?
C7 N1 Cu1 . . 125.7(3) ?
C8 N1 Cu1 . . 113.2(2) ?
C11 N2 Cu1 . . 171.1(3) ?
C2 O1 Cu1 . . 125.6(2) ?
C9 O2 Cu1 . . 110.9(2) ?
C9 O2 H2 . . 111(3) ?
Cu1 O2 H2 . . 107(3) ?
C3 O3 C10 . . 117.2(3) ?
C2 C1 C6 . . 120.1(3) ?
C2 C1 C7 . . 122.8(3) ?
C6 C1 C7 . . 116.9(4) ?
O1 C2 C1 . . 125.3(3) ?
O1 C2 C3 . . 117.2(3) ?
C1 C2 C3 . . 117.5(3) ?
O3 C3 C4 . . 125.9(4) ?
O3 C3 C2 . . 113.3(3) ?
C4 C3 C2 . . 120.9(4) ?
C3 C4 C5 . . 120.2(4) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C6 C5 C4 . . 120.5(4) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C1 . . 120.7(4) ?
C5 C6 H6 . . 119.6 ?
C1 C6 H6 . . 119.6 ?
N1 C7 C1 . . 125.7(3) ?
N1 C7 H7 . . 117.1 ?
C1 C7 H7 . . 117.1 ?
N1 C8 C9 . . 107.2(3) ?
N1 C8 H8A . . 110.3 ?
C9 C8 H8A . . 110.3 ?
N1 C8 H8B . . 110.3 ?
C9 C8 H8B . . 110.3 ?
H8A C8 H8B . . 108.5 ?
O2 C9 C8 . . 106.9(3) ?
O2 C9 H9A . . 110.3 ?
C8 C9 H9A . . 110.3 ?
O2 C9 H9B . . 110.3 ?
C8 C9 H9B . . 110.3 ?
H9A C9 H9B . . 108.6 ?
O3 C10 H10A . . 109.5 ?
O3 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
O3 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
N2 C11 S1 . . 179.0(4) ?
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
Cu1 O1 . 1.902(2) y
Cu1 N1 . 1.910(3) y
Cu1 N2 . 1.933(3) y
Cu1 O2 . 2.035(3) y
Cu1 S1 4_566 2.983(3) y
N1 C7 . 1.285(4) ?
N1 C8 . 1.467(4) ?
N2 C11 . 1.164(4) ?
O1 C2 . 1.317(4) ?
O2 C9 . 1.439(5) ?
O2 H2 . 0.846(10) ?
O3 C3 . 1.357(5) ?
O3 C10 . 1.431(4) ?
S1 C11 . 1.627(4) ?
C1 C2 . 1.401(5) ?
C1 C6 . 1.413(5) ?
C1 C7 . 1.438(5) ?
C2 C3 . 1.426(5) ?
C3 C4 . 1.380(5) ?
C4 C5 . 1.385(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.357(6) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.502(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O1 3_665 0.846(10) 1.96(2) 2.770(4) 160(5)
O2 H2 O3 3_665 0.846(10) 2.41(4) 3.020(4) 129(4)
