#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503429.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_4503429
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         'C40 H30 Cu N8 O4, 2(H2 O)'
_chemical_formula_sum            'C40 H34 Cu N8 O6'
_chemical_formula_weight         786.29
_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                110.52(3)
_cell_angle_beta                 103.40(3)
_cell_angle_gamma                91.34(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6238(17)
_cell_length_b                   9.5937(19)
_cell_length_c                   12.022(2)
_cell_measurement_reflns_used    3795
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.87
_cell_volume                     900.2(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 0.964
_diffrn_measured_fraction_theta_max 0.961
_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  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3971
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             407
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3971
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0544
_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)+(0.0785P)²+1.0539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                3175
_reflns_number_total             3971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701119g_si_002.cif
_cod_data_source_block           compound2
_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        900.1(3)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4503429
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 1.3512(6) 0.1072(5) 0.5506(5) 0.0628(15) Uani 1 1 d .
H1 H 1.3638 0.0339 0.4794 0.075 Uiso 1 1 calc R
C2 C 1.4656(6) 0.2169(6) 0.6308(6) 0.0707(17) Uani 1 1 d .
H2 H 1.5699 0.2329 0.6254 0.085 Uiso 1 1 calc R
C3 C 1.2479(5) 0.2377(4) 0.6915(4) 0.0356(8) Uani 1 1 d .
H3 H 1.1745 0.2736 0.7375 0.043 Uiso 1 1 calc R
C4 C 1.4728(5) 0.4368(4) 0.8274(3) 0.0372(8) Uani 1 1 d .
H4A H 1.5552 0.4111 0.8846 0.045 Uiso 1 1 calc R
H4B H 1.3923 0.4805 0.8695 0.045 Uiso 1 1 calc R
C5 C 1.7121(5) 0.5793(5) 0.8204(4) 0.0432(9) Uani 1 1 d .
H5 H 1.7737 0.5280 0.8641 0.052 Uiso 1 1 calc R
C6 C 1.7871(5) 0.6825(5) 0.7881(4) 0.0477(10) Uani 1 1 d .
H6 H 1.8984 0.7017 0.8113 0.057 Uiso 1 1 calc R
C7 C 1.6976(6) 0.7563(5) 0.7221(4) 0.0477(10) Uani 1 1 d .
H7 H 1.7475 0.8252 0.6993 0.057 Uiso 1 1 calc R
C8 C 1.5298(5) 0.7272(5) 0.6888(4) 0.0447(10) Uani 1 1 d .
H8 H 1.4690 0.7769 0.6432 0.054 Uiso 1 1 calc R
C9 C 1.4532(5) 0.6267(4) 0.7224(4) 0.0365(8) Uani 1 1 d .
C10 C 1.2708(5) 0.6003(6) 0.6912(5) 0.0517(11) Uani 1 1 d .
H10A H 1.2373 0.4936 0.6620 0.062 Uiso 1 1 calc R
H10B H 1.2351 0.6483 0.7650 0.062 Uiso 1 1 calc R
C11 C 0.9501(5) 0.1431(4) 0.8188(3) 0.0363(8) Uani 1 1 d .
C12 C 0.9778(5) 0.0713(4) 0.9141(3) 0.0356(8) Uani 1 1 d .
C13 C 1.1215(6) 0.0125(4) 0.9435(4) 0.0413(9) Uani 1 1 d .
C14 C 1.2682(10) 0.0394(10) 0.9079(7) 0.0429(18) Uani 0.50 1 d P
H14 H 1.2624 0.0967 0.8590 0.052 Uiso 0.50 1 calc PR
C15 C 1.4148(12) -0.0127(13) 0.9402(10) 0.060(3) Uani 0.50 1 d P
C16 C 0.8560(6) 0.0603(4) 0.9708(4) 0.0416(9) Uani 1 1 d .
C17 C 0.6937(10) 0.1106(9) 0.9321(8) 0.0410(17) Uani 0.50 1 d P
H17 H 0.6791 0.1572 0.8750 0.049 Uiso 0.50 1 calc PR
C18 C 0.5660(11) 0.0896(11) 0.9791(10) 0.057(2) Uani 0.50 1 d P
C19 C 1.5466(5) 0.5511(4) 0.7885(3) 0.0343(8) Uani 1 1 d .
C20 C 1.1954(5) 0.6013(4) 0.4770(4) 0.0445(10) Uani 1 1 d .
H20 H 1.2327 0.5118 0.4374 0.053 Uiso 1 1 calc R
C21 C 1.1308(5) 0.7883(4) 0.6164(3) 0.0348(8) Uani 1 1 d .
H21 H 1.1167 0.8507 0.6915 0.042 Uiso 1 1 calc R
C22 C 1.1318(5) 0.6978(4) 0.4258(3) 0.0385(8) Uani 1 1 d .
H22 H 1.1181 0.6869 0.3440 0.046 Uiso 1 1 calc R
N1 N 1.2145(4) 0.1197(3) 0.5894(3) 0.0348(7) Uani 1 1 d .
N2 N 1.3984(4) 0.3004(3) 0.7220(3) 0.0342(7) Uani 1 1 d .
N3 N 1.1948(4) 0.6590(3) 0.5974(3) 0.0375(7) Uani 1 1 d .
N4 N 1.0906(4) 0.8148(3) 0.5139(3) 0.0315(6) Uani 1 1 d .
O1 O 0.9541(4) 0.0638(3) 0.7132(3) 0.0481(7) Uani 1 1 d .
O2 O 0.9270(5) 0.2771(3) 0.8531(3) 0.0640(10) Uani 1 1 d .
O1W O 1.1386(5) 0.5432(5) 0.9205(4) 0.0634(9) Uani 1 1 d D
Cu1 Cu 1.0000 0.0000 0.5000 0.0359(2) Uani 1 2 d S
HW11 H 1.115(8) 0.608(5) 0.982(4) 0.10(2) Uiso 1 1 d D
HW12 H 1.074(6) 0.466(4) 0.907(5) 0.065(18) 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 109.8(4) . .
C2 C1 H1 125.1 . .
N1 C1 H1 125.1 . .
C1 C2 N2 106.6(4) . .
C1 C2 H2 126.7 . .
N2 C2 H2 126.7 . .
N1 C3 N2 112.5(3) . .
N1 C3 H3 123.7 . .
N2 C3 H3 123.7 . .
N2 C4 C19 111.8(3) . .
N2 C4 H4A 109.3 . .
C19 C4 H4A 109.3 . .
N2 C4 H4B 109.3 . .
C19 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
C6 C5 C19 120.9(4) . .
C6 C5 H5 119.6 . .
C19 C5 H5 119.6 . .
C7 C6 C5 119.9(4) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C8 119.3(4) . .
C6 C7 H7 120.3 . .
C8 C7 H7 120.3 . .
C9 C8 C7 121.4(4) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C19 118.4(4) . .
C8 C9 C10 121.3(3) . .
C19 C9 C10 120.2(3) . .
N3 C10 C9 112.0(3) . .
N3 C10 H10A 109.2 . .
C9 C10 H10A 109.2 . .
N3 C10 H10B 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
O1 C11 O2 125.5(4) . .
O1 C11 C12 117.3(3) . .
O2 C11 C12 117.2(3) . .
C13 C12 C16 120.0(3) . .
C13 C12 C11 120.7(3) . .
C16 C12 C11 119.3(4) . .
C12 C13 C16 120.4(4) . 2_757
C12 C13 C14 125.2(5) . .
C16 C13 C14 113.7(5) 2_757 .
C15 C14 C13 126.3(8) . .
C15 C14 H14 116.8 . .
C13 C14 H14 116.8 . .
C14 C15 C18 119.3(9) . 2_757
C14 C15 C18 119.5(10) . 1_655
C18 C15 C18 105.6(9) 2_757 1_655
C14 C15 C15 144.2(12) . 2_857
C18 C15 C15 55.3(7) 2_757 2_857
C18 C15 C15 50.4(7) 1_655 2_857
C12 C16 C13 119.7(4) . 2_757
C12 C16 C17 120.8(5) . .
C13 C16 C17 119.2(5) 2_757 .
C18 C17 C16 122.2(7) . .
C18 C17 H17 118.9 . .
C16 C17 H17 118.9 . .
C17 C18 C15 118.9(9) . 2_757
C17 C18 C15 138.6(10) . 1_455
C15 C18 C15 74.4(9) 2_757 1_455
C5 C19 C9 120.0(4) . .
C5 C19 C4 117.9(3) . .
C9 C19 C4 122.0(3) . .
C22 C20 N3 107.1(3) . .
C22 C20 H20 126.4 . .
N3 C20 H20 126.4 . .
N4 C21 N3 110.5(3) . .
N4 C21 H21 124.8 . .
N3 C21 H21 124.8 . .
C20 C22 N4 108.6(3) . .
C20 C22 H22 125.7 . .
N4 C22 H22 125.7 . .
C3 N1 C1 105.2(3) . .
C3 N1 Cu1 126.9(3) . .
C1 N1 Cu1 127.5(3) . .
C3 N2 C2 105.9(3) . .
C3 N2 C4 126.7(3) . .
C2 N2 C4 127.3(4) . .
C21 N3 C20 107.3(3) . .
C21 N3 C10 126.6(4) . .
C20 N3 C10 125.7(3) . .
C21 N4 C22 106.6(3) . .
C21 N4 Cu1 124.6(3) . 1_565
C22 N4 Cu1 128.8(2) . 1_565
HW11 O1W HW12 102(3) . .
N4 Cu1 N4 180.00(18) 1_545 2_766
N4 Cu1 N1 89.66(12) 1_545 2_756
N4 Cu1 N1 90.34(12) 2_766 2_756
N4 Cu1 N1 90.34(12) 1_545 .
N4 Cu1 N1 89.66(12) 2_766 .
N1 Cu1 N1 180.0 2_756 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.345(7) .
C1 N1 1.357(6) .
C1 H1 0.9300 .
C2 N2 1.372(6) .
C2 H2 0.9300 .
C3 N1 1.311(5) .
C3 N2 1.330(5) .
C3 H3 0.9300 .
C4 N2 1.467(5) .
C4 C19 1.513(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.380(6) .
C5 C19 1.384(6) .
C5 H5 0.9300 .
C6 C7 1.365(6) .
C6 H6 0.9300 .
C7 C8 1.403(6) .
C7 H7 0.9300 .
C8 C9 1.377(6) .
C8 H8 0.9300 .
C9 C19 1.393(5) .
C9 C10 1.524(6) .
C10 N3 1.463(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O1 1.240(5) .
C11 O2 1.241(5) .
C11 C12 1.510(5) .
C12 C13 1.395(6) .
C12 C16 1.398(6) .
C13 C16 1.416(5) 2_757
C13 C14 1.471(10) .
C14 C15 1.391(13) .
C14 H14 0.9300 .
C15 C18 1.395(15) 2_757
C15 C18 1.489(14) 1_655
C16 C13 1.416(5) 2_757
C16 C17 1.515(9) .
C17 C18 1.390(13) .
C17 H17 0.9300 .
C18 C15 1.395(15) 2_757
C18 C15 1.489(14) 1_455
C20 C22 1.343(5) .
C20 N3 1.358(5) .
C20 H20 0.9300 .
C21 N4 1.314(5) .
C21 N3 1.337(5) .
C21 H21 0.9300 .
C22 N4 1.367(5) .
C22 H22 0.9300 .
N1 Cu1 2.002(3) .
N4 Cu1 2.002(3) 1_565
O1W HW11 0.85(2) .
O1W HW12 0.858(19) .
Cu1 N4 2.002(3) 1_545
Cu1 N4 2.002(3) 2_766
Cu1 N1 2.002(3) 2_756
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 O2 0.858(19) 2.00(2) 2.855(6) 173(5) .
O1W HW11 O2 0.85(2) 2.02(3) 2.858(5) 165(7) 2_767
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_4
N1 C1 C2 N2 -0.1(7) . .
C19 C5 C6 C7 -1.1(7) . .
C5 C6 C7 C8 0.7(7) . .
C6 C7 C8 C9 0.6(7) . .
C7 C8 C9 C19 -1.4(6) . .
C7 C8 C9 C10 177.2(4) . .
C8 C9 C10 N3 15.6(6) . .
C19 C9 C10 N3 -165.8(4) . .
O1 C11 C12 C13 60.3(5) . .
O2 C11 C12 C13 -118.9(5) . .
O1 C11 C12 C16 -118.0(4) . .
O2 C11 C12 C16 62.8(5) . .
C16 C12 C13 C16 1.0(6) . 2_757
C11 C12 C13 C16 -177.3(4) . 2_757
C16 C12 C13 C14 -168.6(5) . .
C11 C12 C13 C14 13.1(7) . .
C12 C13 C14 C15 177.2(8) . .
C16 C13 C14 C15 7.0(11) 2_757 .
C13 C14 C15 C18 -4.8(15) . 2_757
C13 C14 C15 C18 -137.0(9) . 1_655
C13 C14 C15 C15 -75(2) . 2_857
C13 C12 C16 C13 -1.0(6) . 2_757
C11 C12 C16 C13 177.3(4) . 2_757
C13 C12 C16 C17 -174.5(5) . .
C11 C12 C16 C17 3.8(6) . .
C12 C16 C17 C18 174.4(7) . .
C13 C16 C17 C18 0.9(10) 2_757 .
C16 C17 C18 C15 -3.4(14) . 2_757
C16 C17 C18 C15 -102.6(15) . 1_455
C6 C5 C19 C9 0.4(6) . .
C6 C5 C19 C4 -179.8(4) . .
C8 C9 C19 C5 0.9(6) . .
C10 C9 C19 C5 -177.7(4) . .
C8 C9 C19 C4 -179.0(4) . .
C10 C9 C19 C4 2.4(6) . .
N2 C4 C19 C5 -110.4(4) . .
N2 C4 C19 C9 69.4(5) . .
N3 C20 C22 N4 -0.5(5) . .
N2 C3 N1 C1 -1.1(5) . .
N2 C3 N1 Cu1 -174.3(2) . .
C2 C1 N1 C3 0.7(6) . .
C2 C1 N1 Cu1 173.9(4) . .
N1 C3 N2 C2 1.1(5) . .
N1 C3 N2 C4 177.3(3) . .
C1 C2 N2 C3 -0.5(6) . .
C1 C2 N2 C4 -176.8(4) . .
C19 C4 N2 C3 -125.4(4) . .
C19 C4 N2 C2 50.1(6) . .
N4 C21 N3 C20 0.2(5) . .
N4 C21 N3 C10 172.3(4) . .
C22 C20 N3 C21 0.2(5) . .
C22 C20 N3 C10 -172.0(4) . .
C9 C10 N3 C21 -100.5(5) . .
C9 C10 N3 C20 70.3(6) . .
N3 C21 N4 C22 -0.5(4) . .
N3 C21 N4 Cu1 -177.0(2) . 1_565
C20 C22 N4 C21 0.6(5) . .
C20 C22 N4 Cu1 176.9(3) . 1_565
C3 N1 Cu1 N4 -122.1(3) . 1_545
C1 N1 Cu1 N4 66.1(4) . 1_545
C3 N1 Cu1 N4 57.9(3) . 2_766
C1 N1 Cu1 N4 -113.9(4) . 2_766
C3 N1 Cu1 N1 66(100) . 2_756
C1 N1 Cu1 N1 -106(100) . 2_756
