#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503432.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_4503432
loop_
_publ_author_name
'Yang, Jin'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Ma, Ji-Cheng'
'Batten, Stuart R.'
_publ_section_title
;
 A Series of Cu(II) Complexes Based on Different Bis(imidazole) Ligands
 and Organic Acids: Formation of Water Clusters and Fixation of
 Atmospheric Carbon Dioxide
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4383
_journal_paper_doi               10.1021/cg701119g
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C28 H32 Cu N8 O2, C8 H4 Cu O8'
_chemical_formula_sum            'C36 H42 Cu2 N8 O13'
_chemical_formula_weight         921.86
_chemical_name_systematic
;
 ?
;
_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                91.98(3)
_cell_angle_beta                 93.34(3)
_cell_angle_gamma                98.97(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6728(17)
_cell_length_b                   8.7479(17)
_cell_length_c                   13.418(3)
_cell_measurement_reflns_used    3828
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.52
_cell_volume                     1002.9(4)
_computing_cell_refinement       'PROCESS-AUTO '
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO '
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotorating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4458
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0710P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                2653
_reflns_number_total             4458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701119g_si_002.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1002.9(3)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4503432
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.5970(4) 0.8461(4) 1.0517(2) 0.0384(8) Uani 1 1 d .
H1 H 0.6521 0.8657 0.9948 0.046 Uiso 1 1 calc R
C2 C 0.5772(4) 0.9531(4) 1.1218(2) 0.0407(8) Uani 1 1 d .
H2 H 0.6158 1.0586 1.1230 0.049 Uiso 1 1 calc R
C3 C 0.4614(4) 0.7273(4) 1.1622(3) 0.0404(8) Uani 1 1 d .
H3 H 0.4055 0.6502 1.1977 0.048 Uiso 1 1 calc R
C4 C 0.4369(4) 0.9420(4) 1.2830(2) 0.0403(8) Uani 1 1 d .
H4A H 0.3531 0.8687 1.3073 0.048 Uiso 1 1 calc R
H4B H 0.3956 1.0363 1.2685 0.048 Uiso 1 1 calc R
C5 C 0.5691(4) 0.9779(4) 1.3639(2) 0.0372(8) Uani 1 1 d .
C6 C 0.6391(5) 0.8563(5) 1.3995(3) 0.0525(10) Uani 1 1 d .
H6 H 0.6058 0.7565 1.3724 0.063 Uiso 1 1 calc R
C7 C 0.7578(5) 0.8814(7) 1.4745(3) 0.0665(14) Uani 1 1 d .
H7 H 0.8042 0.7992 1.4974 0.080 Uiso 1 1 calc R
C8 C 0.8048(5) 1.0237(7) 1.5134(3) 0.0673(13) Uani 1 1 d .
H8 H 0.8845 1.0406 1.5638 0.081 Uiso 1 1 calc R
C9 C 0.7378(5) 1.1463(6) 1.4805(3) 0.0570(11) Uani 1 1 d .
H9 H 0.7729 1.2448 1.5091 0.068 Uiso 1 1 calc R
C10 C 0.6186(4) 1.1263(4) 1.4052(2) 0.0384(8) Uani 1 1 d .
C15 C 0.0433(5) 0.7642(4) 1.1357(3) 0.0481(9) Uani 1 1 d .
C16 C -0.0527(4) 0.8389(4) 1.2058(3) 0.0434(8) Uani 1 1 d .
H16 H -0.1336 0.7737 1.2325 0.052 Uiso 1 1 calc R
C17 C -0.0364(4) 0.9862(4) 1.2342(3) 0.0422(8) Uani 1 1 d .
H17 H -0.1063 1.0126 1.2794 0.051 Uiso 1 1 calc R
C18 C 0.0797(4) 1.1152(4) 1.2030(3) 0.0385(8) Uani 1 1 d .
N1 N 0.5234(3) 0.7030(3) 1.07657(19) 0.0358(6) Uani 1 1 d .
N2 N 0.4895(3) 0.8770(3) 1.1908(2) 0.0369(6) Uani 1 1 d .
O1 O 0.0699(4) 0.8198(3) 1.0516(2) 0.0699(9) Uani 1 1 d .
O2 O 0.0913(4) 0.6468(3) 1.1635(2) 0.0645(8) Uani 1 1 d .
O3 O 0.1076(3) 1.1268(3) 1.11159(19) 0.0585(8) Uani 1 1 d .
O4 O 0.1484(3) 1.2061(3) 1.26856(19) 0.0556(7) Uani 1 1 d .
O1W O 0.2329(3) 0.4383(3) 1.0542(2) 0.0490(6) Uani 1 1 d D
O2W O 0.1704(7) 0.5158(5) 1.3415(3) 0.1104(15) Uani 1 1 d D
HW21 H 0.113(8) 0.559(7) 1.301(5) 0.166 Uiso 1 1 d D
HW22 H 0.166(9) 0.422(3) 1.324(5) 0.166 Uiso 1 1 d D
O3W O 0.8891(18) 0.5375(11) 1.4586(7) 0.147(4) Uani 0.50 1 d PD
HW31 H 0.86(2) 0.536(19) 1.518(7) 0.220 Uiso 0.50 1 d PD
HW32 H 0.92(3) 0.449(11) 1.443(12) 0.220 Uiso 0.50 1 d PD
Cu1 Cu 0.5000 0.5000 1.0000 0.03393(18) Uani 1 2 d S
Cu2 Cu 0.0000 1.0000 1.0000 0.0493(2) Uani 1 2 d S
N3 N 0.5969(3) 1.3173(3) 1.2749(2) 0.0388(7) Uani 1 1 d .
C11 C 0.5479(5) 1.2643(4) 1.3734(2) 0.0447(9) Uani 1 1 d .
H11A H 0.4348 1.2379 1.3704 0.054 Uiso 1 1 calc R
H11B H 0.5783 1.3484 1.4231 0.054 Uiso 1 1 calc R
C12 C 0.5020(4) 1.3517(4) 1.1996(2) 0.0373(8) Uani 1 1 d .
H12 H 0.3937 1.3408 1.2007 0.045 Uiso 1 1 calc R
C13 C 0.7469(5) 1.3478(5) 1.2456(3) 0.0510(10) Uani 1 1 d .
H13 H 0.8380 1.3354 1.2824 0.061 Uiso 1 1 calc R
N4 N 0.5818(3) 1.4030(3) 1.12394(19) 0.0350(6) Uani 1 1 d .
C14 C 0.7352(4) 1.3998(4) 1.1522(3) 0.0469(9) Uani 1 1 d .
H14 H 0.8190 1.4291 1.1130 0.056 Uiso 1 1 calc R
HW11 H 0.183(4) 0.506(3) 1.077(3) 0.070 Uiso 1 1 d D
HW12 H 0.182(4) 0.350(2) 1.060(3) 0.070 Uiso 1 1 d D
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'
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
C2 C1 N1 109.6(3) . .
C2 C1 H1 125.2 . .
N1 C1 H1 125.2 . .
C1 C2 N2 106.4(3) . .
C1 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
N1 C3 N2 111.0(3) . .
N1 C3 H3 124.5 . .
N2 C3 H3 124.5 . .
N2 C4 C5 111.8(3) . .
N2 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N2 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C10 C5 C6 119.2(3) . .
C10 C5 C4 122.4(3) . .
C6 C5 C4 118.4(3) . .
C7 C6 C5 121.0(4) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C8 C7 C6 119.5(4) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C7 C8 C9 121.1(4) . .
C7 C8 H8 119.5 . .
C9 C8 H8 119.5 . .
C8 C9 C10 121.4(4) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C9 C10 C5 117.9(4) . .
C9 C10 C11 119.0(4) . .
C5 C10 C11 123.1(3) . .
O2 C15 O1 122.9(4) . .
O2 C15 C16 116.7(4) . .
O1 C15 C16 120.4(3) . .
C17 C16 C15 127.6(3) . .
C17 C16 H16 116.2 . .
C15 C16 H16 116.2 . .
C16 C17 C18 127.9(3) . .
C16 C17 H17 116.1 . .
C18 C17 H17 116.1 . .
O4 C18 O3 122.3(3) . .
O4 C18 C17 117.6(3) . .
O3 C18 C17 120.1(3) . .
C3 N1 C1 105.3(3) . .
C3 N1 Cu1 125.5(2) . .
C1 N1 Cu1 129.2(2) . .
C3 N2 C2 107.7(3) . .
C3 N2 C4 124.5(3) . .
C2 N2 C4 127.8(3) . .
C15 O1 Cu2 126.6(3) . .
C18 O3 Cu2 126.7(2) . .
HW11 O1W HW12 109(3) . .
HW21 O2W HW22 110(3) . .
HW31 O3W HW32 110(4) . .
N1 Cu1 N1 180.000(1) . 2_667
N1 Cu1 N4 90.59(11) . 2_677
N1 Cu1 N4 89.41(11) 2_667 2_677
N1 Cu1 N4 89.41(11) . 1_545
N1 Cu1 N4 90.59(11) 2_667 1_545
N4 Cu1 N4 180.000(1) 2_677 1_545
O1 Cu2 O1 180.00(16) 2_577 .
O1 Cu2 O3 89.11(13) 2_577 .
O1 Cu2 O3 90.89(13) . .
O1 Cu2 O3 90.89(13) 2_577 2_577
O1 Cu2 O3 89.11(13) . 2_577
O3 Cu2 O3 180.000(1) . 2_577
C12 N3 C13 107.5(3) . .
C12 N3 C11 125.7(3) . .
C13 N3 C11 126.7(3) . .
N3 C11 C10 112.6(3) . .
N3 C11 H11A 109.1 . .
C10 C11 H11A 109.1 . .
N3 C11 H11B 109.1 . .
C10 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N4 C12 N3 111.1(3) . .
N4 C12 H12 124.4 . .
N3 C12 H12 124.4 . .
C14 C13 N3 105.8(3) . .
C14 C13 H13 127.1 . .
N3 C13 H13 127.1 . .
C12 N4 C14 105.8(3) . .
C12 N4 Cu1 127.2(2) . 1_565
C14 N4 Cu1 126.3(2) . 1_565
C13 C14 N4 109.8(3) . .
C13 C14 H14 125.1 . .
N4 C14 H14 125.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.342(5) .
C1 N1 1.375(4) .
C1 H1 0.9300 .
C2 N2 1.359(4) .
C2 H2 0.9300 .
C3 N1 1.321(4) .
C3 N2 1.333(4) .
C3 H3 0.9300 .
C4 N2 1.470(4) .
C4 C5 1.520(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C10 1.388(5) .
C5 C6 1.390(5) .
C6 C7 1.383(6) .
C6 H6 0.9300 .
C7 C8 1.327(7) .
C7 H7 0.9300 .
C8 C9 1.371(6) .
C8 H8 0.9300 .
C9 C10 1.388(5) .
C9 H9 0.9300 .
C10 C11 1.500(5) .
C15 O2 1.228(4) .
C15 O1 1.264(5) .
C15 C16 1.491(5) .
C16 C17 1.315(5) .
C16 H16 0.9300 .
C17 C18 1.479(5) .
C17 H17 0.9300 .
C18 O4 1.226(4) .
C18 O3 1.269(4) .
N1 Cu1 1.997(3) .
O1 Cu2 1.913(3) .
O3 Cu2 1.935(3) .
O1W HW11 0.841(18) .
O1W HW12 0.839(18) .
O2W HW21 0.853(19) .
O2W HW22 0.84(2) .
O3W HW31 0.86(2) .
O3W HW32 0.86(2) .
Cu1 N1 1.997(3) 2_667
Cu1 N4 2.034(3) 2_677
Cu1 N4 2.034(3) 1_545
Cu2 O1 1.913(3) 2_577
Cu2 O3 1.935(3) 2_577
N3 C12 1.337(4) .
N3 C13 1.370(5) .
N3 C11 1.480(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N4 1.314(4) .
C12 H12 0.9300 .
C13 C14 1.352(5) .
C13 H13 0.9300 .
N4 C14 1.367(5) .
N4 Cu1 2.034(3) 1_565
C14 H14 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W HW12 O3 0.839(18) 2.11(2) 2.919(4) 162(4) 1_545
O1W HW11 O2 0.841(18) 1.96(2) 2.777(4) 165(4) .
O2W HW21 O2 0.853(19) 2.03(5) 2.781(5) 146(8) .
O2W HW22 O4 0.84(2) 1.99(2) 2.822(5) 174(7) 1_545
O3W HW31 O2W 0.86(2) 1.98(6) 2.802(10) 161(16) 2_668
