#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101961.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_8101961
loop_
_publ_author_name
'Fu, F.'
'Guo, J.-X.'
'Li, D.-S.'
'Tang, L.'
'Zhang, M.-L.'
'Wang, J.-W.'
_publ_section_title
;
Crystal structure of catena-aquatris(1H-imidazole-N)-(μ-sulfato)
copper(II), Cu(H₂O)(C₃H₄N₂)₃(SO₄)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              195
_journal_page_last               196
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C9 H14 Cu N6 O5 S'
_chemical_formula_weight         381.86
_chemical_name_systematic
; 
 catena-(aqua-tris(1H-imidazole-N)(μ-sulfato)copper(II))
;
_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                 91.703(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.723(2)
_cell_length_b                   8.6507(16)
_cell_length_c                   13.839(3)
_cell_measurement_reflns_used    875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.94
_cell_measurement_theta_min      2.24
_cell_volume                     1402.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6897
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.741
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             780
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0747
_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)+(0.0764P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1329
_reflns_number_gt                1631
_reflns_number_total             2495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1765.cff
_cod_data_source_block           xb0648m
_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.

'_atom_site_refinement_flags' value 'd' changed to 'D'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1402.8(4)
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8101961
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.57914(5) 0.65540(7) 0.78070(5) 0.0429(3) Uani 1 4 e d . . .
S1 S 0.75828(10) 0.42368(13) 0.89478(9) 0.0348(3) Uani 1 4 e d . . .
N1 N 0.5413(3) 0.4833(5) 0.6890(3) 0.0392(10) Uani 1 4 e d . . .
N2 N 0.5529(4) 0.2684(5) 0.6080(3) 0.0478(11) Uani 1 4 e d . . .
H2A H 0.5787 0.1816 0.5876 0.057 Uiso 1 4 e calc R . .
N3 N 0.6126(3) 0.8189(4) 0.8780(3) 0.0394(10) Uani 1 4 e d . . .
N4 N 0.6452(4) 1.0452(5) 0.9431(3) 0.0546(12) Uani 1 4 e d . . .
H4A H 0.6556 1.1432 0.9487 0.066 Uiso 1 4 e calc R . .
N5 N 0.4393(3) 0.7708(5) 0.7372(3) 0.0398(10) Uani 1 4 e d . . .
N6 N 0.3232(4) 0.8996(6) 0.6433(3) 0.0530(12) Uani 1 4 e d . . .
H6A H 0.2988 0.9545 0.5952 0.064 Uiso 1 4 e calc R . .
O1 O 0.7216(3) 0.5462(4) 0.8261(2) 0.0399(8) Uani 1 4 e d . . .
O2 O 0.8001(3) 0.2913(4) 0.8422(2) 0.0412(8) Uani 1 4 e d . . .
O3 O 0.6625(3) 0.3760(4) 0.9543(3) 0.0691(13) Uani 1 4 e d . . .
O4 O 0.8479(3) 0.4885(4) 0.9583(2) 0.0519(10) Uani 1 4 e d . . .
O5 O 0.4598(6) 0.5072(9) 0.9009(5) 0.139(2) Uani 1 4 e d D . .
H5A H 0.5159 0.4933 0.9367 0.209 Uiso 1 4 e calc R . .
H5B H 0.4013 0.5189 0.9344 0.209 Uiso 1 4 e calc R . .
C1 C 0.6028(4) 0.3574(6) 0.6748(4) 0.0434(13) Uani 1 4 e d . . .
H1 H 0.6714 0.3345 0.7072 0.052 Uiso 1 4 e calc R . .
C2 C 0.4540(5) 0.3373(6) 0.5770(4) 0.0525(15) Uani 1 4 e d . . .
H2 H 0.4019 0.2995 0.5309 0.063 Uiso 1 4 e calc R . .
C3 C 0.4466(4) 0.4707(6) 0.6260(4) 0.0468(13) Uani 1 4 e d . . .
H3 H 0.3881 0.5427 0.6191 0.056 Uiso 1 4 e calc R . .
C4 C 0.6208(5) 0.9693(7) 0.8626(4) 0.0550(15) Uani 1 4 e d . . .
H4 H 0.6105 1.0158 0.8024 0.066 Uiso 1 4 e calc R . .
C5 C 0.6510(5) 0.9406(7) 1.0148(4) 0.0550(15) Uani 1 4 e d . . .
H5 H 0.6656 0.9609 1.0800 0.066 Uiso 1 4 e calc R . .
C6 C 0.6319(4) 0.8029(6) 0.9752(4) 0.0490(14) Uani 1 4 e d . . .
H6 H 0.6316 0.7097 1.0087 0.059 Uiso 1 4 e calc R . .
C7 C 0.4301(4) 0.8521(6) 0.6593(4) 0.0448(13) Uani 1 4 e d . . .
H7 H 0.4904 0.8747 0.6195 0.054 Uiso 1 4 e calc R . .
C8 C 0.2604(5) 0.8462(7) 0.7158(5) 0.0581(16) Uani 1 4 e d . . .
H8 H 0.1827 0.8613 0.7236 0.070 Uiso 1 4 e calc R . .
C9 C 0.3323(4) 0.7662(7) 0.7753(4) 0.0486(14) Uani 1 4 e d . . .
H9 H 0.3129 0.7167 0.8321 0.058 Uiso 1 4 e 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'
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'
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'
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 N1 176.57(17) . . ?
N3 Cu1 N5 89.55(16) . . ?
N1 Cu1 N5 90.95(16) . . ?
N3 Cu1 O1 88.69(15) . . ?
N1 Cu1 O1 90.85(15) . . ?
N5 Cu1 O1 178.09(15) . . ?
N3 Cu1 O5 91.0(2) . . ?
N1 Cu1 O5 85.6(2) . . ?
N5 Cu1 O5 89.2(2) . . ?
O1 Cu1 O5 91.5(2) . . ?
O2 S1 O4 110.9(2) . . ?
O2 S1 O3 109.5(2) . . ?
O4 S1 O3 108.6(2) . . ?
O2 S1 O1 109.87(19) . . ?
O4 S1 O1 107.55(19) . . ?
O3 S1 O1 110.4(2) . . ?
C1 N1 C3 105.6(4) . . ?
C1 N1 Cu1 126.6(3) . . ?
C3 N1 Cu1 127.8(3) . . ?
C1 N2 C2 108.6(4) . . ?
C1 N2 H2A 125.7 . . ?
C2 N2 H2A 125.7 . . ?
C4 N3 C6 104.3(4) . . ?
C4 N3 Cu1 127.3(4) . . ?
C6 N3 Cu1 128.4(4) . . ?
C4 N4 C5 107.1(5) . . ?
C4 N4 H4A 126.4 . . ?
C5 N4 H4A 126.4 . . ?
C7 N5 C9 106.4(4) . . ?
C7 N5 Cu1 124.9(4) . . ?
C9 N5 Cu1 128.3(4) . . ?
C7 N6 C8 107.6(5) . . ?
C7 N6 H6A 126.2 . . ?
C8 N6 H6A 126.2 . . ?
S1 O1 Cu1 139.7(2) . . ?
H5B O5 Cu1 140(6) . . ?
H5B O5 H5A 109.5 . . ?
Cu1 O5 H5A 91.3 . . ?
H5B O5 H5B 0(3) . . ?
Cu1 O5 H5B 140(6) . . ?
H5A O5 H5B 109.5 . . ?
N1 C1 N2 110.5(4) . . ?
N1 C1 H1 124.8 . . ?
N2 C1 H1 124.8 . . ?
C3 C2 N2 106.6(5) . . ?
C3 C2 H2 126.7 . . ?
N2 C2 H2 126.7 . . ?
C2 C3 N1 108.7(5) . . ?
C2 C3 H3 125.6 . . ?
N1 C3 H3 125.6 . . ?
N4 C4 N3 111.6(5) . . ?
N4 C4 H4 124.2 . . ?
N3 C4 H4 124.2 . . ?
C6 C5 N4 107.1(5) . . ?
C6 C5 H5 126.4 . . ?
N4 C5 H5 126.4 . . ?
C5 C6 N3 109.7(5) . . ?
C5 C6 H6 125.1 . . ?
N3 C6 H6 125.1 . . ?
N5 C7 N6 111.3(5) . . ?
N5 C7 H7 124.4 . . ?
N6 C7 H7 124.4 . . ?
N6 C8 C9 106.6(5) . . ?
N6 C8 H8 126.7 . . ?
C9 C8 H8 126.7 . . ?
C8 C9 N5 108.2(5) . . ?
C8 C9 H9 125.9 . . ?
N5 C9 H9 125.9 . . ?
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 1.984(4) . ?
Cu1 N1 1.997(4) . ?
Cu1 N5 1.997(4) . ?
Cu1 O1 2.004(3) . ?
Cu1 O5 2.550(6) . ?
S1 O2 1.450(3) . ?
S1 O4 1.461(3) . ?
S1 O3 1.471(4) . ?
S1 O1 1.479(3) . ?
N1 C1 1.324(6) . ?
N1 C3 1.396(6) . ?
N2 C1 1.327(6) . ?
N2 C2 1.361(7) . ?
N2 H2A 0.8600 . ?
N3 C4 1.323(6) . ?
N3 C6 1.365(6) . ?
N4 C4 1.317(6) . ?
N4 C5 1.343(7) . ?
N4 H4A 0.8600 . ?
N5 C7 1.289(6) . ?
N5 C9 1.375(6) . ?
N6 C7 1.331(6) . ?
N6 C8 1.345(7) . ?
N6 H6A 0.8600 . ?
O5 H5B 0.845(10) . ?
O5 H5A 0.8200 . ?
O5 H5B 0.845(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.342(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.327(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.351(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
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
N3 Cu1 N1 C1 -84(3) . . . . ?
N5 Cu1 N1 C1 178.0(4) . . . . ?
O1 Cu1 N1 C1 -1.4(4) . . . . ?
O5 Cu1 N1 C1 -92.8(4) . . . . ?
N3 Cu1 N1 C3 97(3) . . . . ?
N5 Cu1 N1 C3 -1.1(4) . . . . ?
O1 Cu1 N1 C3 179.5(4) . . . . ?
O5 Cu1 N1 C3 88.1(4) . . . . ?
N1 Cu1 N3 C4 -152(3) . . . . ?
N5 Cu1 N3 C4 -53.5(5) . . . . ?
O1 Cu1 N3 C4 125.8(5) . . . . ?
O5 Cu1 N3 C4 -142.7(5) . . . . ?
N1 Cu1 N3 C6 28(3) . . . . ?
N5 Cu1 N3 C6 126.2(4) . . . . ?
O1 Cu1 N3 C6 -54.6(4) . . . . ?
O5 Cu1 N3 C6 36.9(4) . . . . ?
N3 Cu1 N5 C7 103.6(4) . . . . ?
N1 Cu1 N5 C7 -79.8(4) . . . . ?
O1 Cu1 N5 C7 81(5) . . . . ?
O5 Cu1 N5 C7 -165.4(4) . . . . ?
N3 Cu1 N5 C9 -84.9(4) . . . . ?
N1 Cu1 N5 C9 91.7(4) . . . . ?
O1 Cu1 N5 C9 -108(5) . . . . ?
O5 Cu1 N5 C9 6.1(4) . . . . ?
O2 S1 O1 Cu1 114.0(3) . . . . ?
O4 S1 O1 Cu1 -125.2(3) . . . . ?
O3 S1 O1 Cu1 -6.9(4) . . . . ?
N3 Cu1 O1 S1 93.9(3) . . . . ?
N1 Cu1 O1 S1 -82.7(3) . . . . ?
N5 Cu1 O1 S1 117(5) . . . . ?
O5 Cu1 O1 S1 3.0(3) . . . . ?
N3 Cu1 O5 H5B 59(8) . . . . ?
N1 Cu1 O5 H5B -121(8) . . . . ?
N5 Cu1 O5 H5B -30(8) . . . . ?
O1 Cu1 O5 H5B 148(8) . . . . ?
C3 N1 C1 N2 -0.1(6) . . . . ?
Cu1 N1 C1 N2 -179.3(3) . . . . ?
C2 N2 C1 N1 -0.4(6) . . . . ?
C1 N2 C2 C3 0.8(6) . . . . ?
N2 C2 C3 N1 -0.8(6) . . . . ?
C1 N1 C3 C2 0.6(6) . . . . ?
Cu1 N1 C3 C2 179.8(4) . . . . ?
C5 N4 C4 N3 -1.4(7) . . . . ?
C6 N3 C4 N4 1.0(6) . . . . ?
Cu1 N3 C4 N4 -179.3(3) . . . . ?
C4 N4 C5 C6 1.2(7) . . . . ?
N4 C5 C6 N3 -0.6(7) . . . . ?
C4 N3 C6 C5 -0.2(6) . . . . ?
Cu1 N3 C6 C5 -179.9(4) . . . . ?
C9 N5 C7 N6 -0.8(6) . . . . ?
Cu1 N5 C7 N6 172.3(3) . . . . ?
C8 N6 C7 N5 0.5(6) . . . . ?
C7 N6 C8 C9 0.1(6) . . . . ?
N6 C8 C9 N5 -0.5(6) . . . . ?
C7 N5 C9 C8 0.8(6) . . . . ?
Cu1 N5 C9 C8 -171.9(4) . . . . ?
