#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/34/4503431.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_4503431
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, 2(C5 H8 O2)'
_chemical_formula_sum            'C38 H56 Cu N8 O10'
_chemical_formula_weight         848.45
_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                93.47(3)
_cell_angle_beta                 103.54(3)
_cell_angle_gamma                95.16(3)
_cell_formula_units_Z            1
_cell_length_a                   8.5953(17)
_cell_length_b                   9.2493(18)
_cell_length_c                   13.537(3)
_cell_measurement_reflns_used    3694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.55
_cell_volume                     1038.3(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 0.969
_diffrn_measured_fraction_theta_max 0.964
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4591
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.912
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             449
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0516
_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)+(0.1321P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                3504
_reflns_number_total             4591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701119g_si_002.cif
_cod_data_source_block           compound4
_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        1038.4(4)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4503431
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 1.4457(4) 0.2359(3) 0.3330(2) 0.0378(6) Uani 1 1 d .
C2 C 1.3480(4) 0.2780(4) 0.2311(2) 0.0479(8) Uani 1 1 d .
H2A H 1.2458 0.3054 0.2406 0.057 Uiso 1 1 calc R
H2B H 1.4051 0.3633 0.2123 0.057 Uiso 1 1 calc R
C3 C 1.3149(4) 0.1608(4) 0.1436(2) 0.0452(7) Uani 1 1 d .
H3A H 1.2680 0.0720 0.1645 0.054 Uiso 1 1 calc R
H3B H 1.2366 0.1909 0.0867 0.054 Uiso 1 1 calc R
C4 C 1.4628(4) 0.1293(3) 0.1085(2) 0.0409(7) Uani 1 1 d .
H4A H 1.5414 0.0996 0.1655 0.049 Uiso 1 1 calc R
H4B H 1.5095 0.2179 0.0872 0.049 Uiso 1 1 calc R
C5 C 1.4293(4) 0.0117(3) 0.0215(2) 0.0441(7) Uani 1 1 d .
H5A H 1.3924 -0.0791 0.0452 0.053 Uiso 1 1 calc R
H5B H 1.3427 0.0370 -0.0325 0.053 Uiso 1 1 calc R
C6 C 1.1459(4) 0.2985(3) 0.4573(2) 0.0375(6) Uani 1 1 d .
H6 H 1.2508 0.2851 0.4901 0.045 Uiso 1 1 calc R
C7 C 1.1011(4) 0.4159(3) 0.4079(2) 0.0386(6) Uani 1 1 d .
H7 H 1.1678 0.4971 0.4002 0.046 Uiso 1 1 calc R
C8 C 0.8906(3) 0.2619(3) 0.3996(2) 0.0362(6) Uani 1 1 d .
H8 H 0.7843 0.2201 0.3841 0.043 Uiso 1 1 calc R
C9 C 0.8365(4) 0.4847(3) 0.3072(2) 0.0419(7) Uani 1 1 d .
H9A H 0.8802 0.5856 0.3263 0.050 Uiso 1 1 calc R
H9B H 0.7298 0.4732 0.3198 0.050 Uiso 1 1 calc R
C10 C 0.8228(3) 0.4509(3) 0.1940(2) 0.0340(6) Uani 1 1 d .
C11 C 0.8879(4) 0.3338(3) 0.1583(3) 0.0437(7) Uani 1 1 d .
H11 H 0.9429 0.2743 0.2043 0.052 Uiso 1 1 calc R
C12 C 0.8730(4) 0.3033(4) 0.0560(3) 0.0527(9) Uani 1 1 d .
H12 H 0.9198 0.2247 0.0337 0.063 Uiso 1 1 calc R
C13 C 0.7904(5) 0.3869(4) -0.0137(3) 0.0564(9) Uani 1 1 d .
H13 H 0.7788 0.3647 -0.0831 0.068 Uiso 1 1 calc R
C14 C 0.7244(4) 0.5048(4) 0.0206(2) 0.0473(8) Uani 1 1 d .
H14 H 0.6687 0.5628 -0.0263 0.057 Uiso 1 1 calc R
C15 C 0.7398(3) 0.5383(3) 0.1235(2) 0.0364(6) Uani 1 1 d .
C16 C 0.6660(4) 0.6693(3) 0.1555(2) 0.0407(7) Uani 1 1 d .
H16A H 0.6100 0.7120 0.0954 0.049 Uiso 1 1 calc R
H16B H 0.5878 0.6392 0.1936 0.049 Uiso 1 1 calc R
N1 N 0.9384(3) 0.3916(2) 0.37144(18) 0.0348(5) Uani 1 1 d .
N2 N 1.0122(3) 0.2016(2) 0.45163(16) 0.0314(5) Uani 1 1 d .
O1 O 1.4457(3) 0.1048(3) 0.35122(16) 0.0525(6) Uani 1 1 d .
O2 O 1.5208(3) 0.3384(3) 0.39473(17) 0.0517(6) Uani 1 1 d .
O1W O 1.2959(3) -0.0052(3) 0.50349(19) 0.0504(6) Uani 1 1 d D
O3W O 1.4503(4) 0.6279(3) 0.3959(2) 0.0671(8) Uani 1 1 d D
O2W O 1.3774(4) -0.1834(4) 0.2420(2) 0.0701(8) Uani 1 1 d D
Cu1 Cu 1.0000 0.0000 0.5000 0.03067(18) Uani 1 2 d S
N4 N 0.7892(3) 0.7788(2) 0.21888(17) 0.0354(5) Uani 1 1 d .
C17 C 0.7870(3) 0.8388(3) 0.3106(2) 0.0343(6) Uani 1 1 d .
H17 H 0.6999 0.8263 0.3402 0.041 Uiso 1 1 calc R
C19 C 0.9351(4) 0.8242(4) 0.2022(2) 0.0505(8) Uani 1 1 d .
H19 H 0.9717 0.8010 0.1444 0.061 Uiso 1 1 calc R
N3 N 0.9239(3) 0.9180(2) 0.35402(17) 0.0345(5) Uani 1 1 d .
C18 C 1.0167(4) 0.9098(4) 0.2864(2) 0.0496(8) Uani 1 1 d .
H18 H 1.1205 0.9558 0.2962 0.060 Uiso 1 1 calc R
HW11 H 1.366(4) -0.050(4) 0.538(3) 0.074 Uiso 1 1 d D
HW12 H 1.345(5) 0.025(5) 0.461(3) 0.075(14) Uiso 1 1 d D
HW31 H 1.462(6) 0.637(5) 0.4595(16) 0.074(14) Uiso 1 1 d D
HW32 H 1.473(5) 0.542(3) 0.391(3) 0.069(13) Uiso 1 1 d D
HW21 H 1.423(6) -0.104(4) 0.277(4) 0.11(2) Uiso 1 1 d D
HW22 H 1.371(7) -0.243(5) 0.289(3) 0.10(2) 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
O2 C1 O1 123.6(3) . .
O2 C1 C2 116.2(3) . .
O1 C1 C2 120.2(3) . .
C3 C2 C1 115.3(3) . .
C3 C2 H2A 108.4 . .
C1 C2 H2A 108.4 . .
C3 C2 H2B 108.4 . .
C1 C2 H2B 108.4 . .
H2A C2 H2B 107.5 . .
C4 C3 C2 113.4(3) . .
C4 C3 H3A 108.9 . .
C2 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
C2 C3 H3B 108.9 . .
H3A C3 H3B 107.7 . .
C3 C4 C5 113.1(3) . .
C3 C4 H4A 109.0 . .
C5 C4 H4A 109.0 . .
C3 C4 H4B 109.0 . .
C5 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C5 C5 C4 114.3(3) 2_855 .
C5 C5 H5A 108.7 2_855 .
C4 C5 H5A 108.7 . .
C5 C5 H5B 108.7 2_855 .
C4 C5 H5B 108.7 . .
H5A C5 H5B 107.6 . .
C7 C6 N2 109.4(3) . .
C7 C6 H6 125.3 . .
N2 C6 H6 125.3 . .
C6 C7 N1 106.2(2) . .
C6 C7 H7 126.9 . .
N1 C7 H7 126.9 . .
N2 C8 N1 111.4(3) . .
N2 C8 H8 124.3 . .
N1 C8 H8 124.3 . .
N1 C9 C10 113.3(2) . .
N1 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
N1 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C11 C10 C15 118.6(3) . .
C11 C10 C9 121.6(3) . .
C15 C10 C9 119.8(2) . .
C12 C11 C10 121.1(3) . .
C12 C11 H11 119.5 . .
C10 C11 H11 119.5 . .
C13 C12 C11 120.9(3) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 118.9(3) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C15 C14 C13 121.1(3) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C14 C15 C10 119.5(3) . .
C14 C15 C16 118.2(3) . .
C10 C15 C16 122.3(3) . .
N4 C16 C15 111.2(2) . .
N4 C16 H16A 109.4 . .
C15 C16 H16A 109.4 . .
N4 C16 H16B 109.4 . .
C15 C16 H16B 109.4 . .
H16A C16 H16B 108.0 . .
C8 N1 C7 107.3(2) . .
C8 N1 C9 126.2(3) . .
C7 N1 C9 126.3(2) . .
C8 N2 C6 105.7(2) . .
C8 N2 Cu1 125.24(19) . .
C6 N2 Cu1 128.88(19) . .
HW11 O1W HW12 99(4) . .
HW31 O3W HW32 98(4) . .
HW21 O2W HW22 103(5) . .
N3 Cu1 N3 180.000(1) 1_545 2_766
N3 Cu1 N2 90.97(9) 1_545 2_756
N3 Cu1 N2 89.03(9) 2_766 2_756
N3 Cu1 N2 89.03(9) 1_545 .
N3 Cu1 N2 90.97(9) 2_766 .
N2 Cu1 N2 180.000(1) 2_756 .
C17 N4 C19 106.7(2) . .
C17 N4 C16 125.8(3) . .
C19 N4 C16 127.0(3) . .
N3 C17 N4 111.4(3) . .
N3 C17 H17 124.3 . .
N4 C17 H17 124.3 . .
C18 C19 N4 106.5(3) . .
C18 C19 H19 126.8 . .
N4 C19 H19 126.8 . .
C17 N3 C18 105.9(2) . .
C17 N3 Cu1 127.58(19) . 1_565
C18 N3 Cu1 125.4(2) . 1_565
N3 C18 C19 109.5(3) . .
N3 C18 H18 125.3 . .
C19 C18 H18 125.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.248(4) .
C1 O1 1.252(4) .
C1 C2 1.530(4) .
C2 C3 1.514(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.503(4) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.511(4) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C5 1.493(6) 2_855
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C7 1.348(4) .
C6 N2 1.376(3) .
C6 H6 0.9300 .
C7 N1 1.363(4) .
C7 H7 0.9300 .
C8 N2 1.307(4) .
C8 N1 1.339(4) .
C8 H8 0.9300 .
C9 N1 1.461(4) .
C9 C10 1.520(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.376(4) .
C10 C15 1.397(4) .
C11 C12 1.370(5) .
C11 H11 0.9300 .
C12 C13 1.366(6) .
C12 H12 0.9300 .
C13 C14 1.378(5) .
C13 H13 0.9300 .
C14 C15 1.382(4) .
C14 H14 0.9300 .
C15 C16 1.503(4) .
C16 N4 1.470(4) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
N2 Cu1 2.016(2) .
O1W HW11 0.831(19) .
O1W HW12 0.834(19) .
O3W HW31 0.841(19) .
O3W HW32 0.840(19) .
O2W HW21 0.86(2) .
O2W HW22 0.869(19) .
Cu1 N3 2.008(2) 1_545
Cu1 N3 2.008(2) 2_766
Cu1 N2 2.016(2) 2_756
N4 C17 1.334(3) .
N4 C19 1.360(4) .
C17 N3 1.317(4) .
C17 H17 0.9300 .
C19 C18 1.354(5) .
C19 H19 0.9300 .
N3 C18 1.350(4) .
N3 Cu1 2.008(2) 1_565
C18 H18 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 O1 0.834(19) 2.03(2) 2.864(3) 174(5) .
O1W HW11 O1 0.831(19) 2.06(2) 2.862(4) 163(4) 2_856
O2W HW22 O3W 0.869(19) 1.98(3) 2.794(4) 156(5) 1_545
O2W HW21 O1 0.86(2) 2.09(3) 2.910(4) 159(6) .
O3W HW31 O2 0.841(19) 1.94(2) 2.783(4) 177(5) 2_866
O3W HW32 O2 0.840(19) 1.96(2) 2.797(4) 173(4) .
