#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202110.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_7202110
loop_
_publ_author_name
'Zhang, Lai-Ping'
'Yang, Jin'
'Ma, Jian-Fang'
'Jia, Zhi-Fang'
'Xie, Yun-Peng'
'Wei, Guo-Hua'
_publ_section_title
;
 A series of 2D and 3D metal--organic frameworks based on different
 polycarboxylate anions and a flexible
 2,2′-bis(1H-imidazolyl)ether ligand
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1410
_journal_paper_doi               10.1039/b804578j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C18 H18 Cu N4 O5'
_chemical_formula_sum            'C18 H18 Cu N4 O5'
_chemical_formula_weight         433.90
_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                103.88(2)
_cell_angle_beta                 96.27(2)
_cell_angle_gamma                105.88(2)
_cell_formula_units_Z            2
_cell_length_a                   8.244(5)
_cell_length_b                   9.858(6)
_cell_length_c                   12.130(6)
_cell_measurement_reflns_used    4077
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     904.2(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_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
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi,T (1995) Program for absorption correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.153
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0528
_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)+(0.1168P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1684
_reflns_number_gt                3176
_reflns_number_total             4064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804578j.txt
_cod_data_source_block           Compound-2
_cod_original_cell_volume        904.3(9)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               7202110
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C17 C 0.5304(4) 0.5454(4) 0.9023(3) 0.0279(7) Uani 1 1 d . . .
H1 H 0.5512 0.5751 0.8367 0.033 Uiso 1 1 calc R . .
C16 C 0.6124(4) 0.6402(4) 1.0123(3) 0.0247(6) Uani 1 1 d . . .
C18 C 0.4184(4) 0.4076(4) 0.8915(3) 0.0290(7) Uani 1 1 d . . .
H3 H 0.3630 0.3463 0.8184 0.035 Uiso 1 1 calc R . .
C15 C 0.7348(4) 0.7909(4) 1.0260(3) 0.0262(7) Uani 1 1 d . . .
C1 C 1.1154(4) 0.8877(4) 1.1870(3) 0.0324(8) Uani 1 1 d . . .
H5 H 1.0173 0.8899 1.2177 0.039 Uiso 1 1 calc R . .
C2 C 1.3025(4) 0.9056(4) 1.0777(3) 0.0388(9) Uani 1 1 d . . .
H6 H 1.3583 0.9233 1.0176 0.047 Uiso 1 1 calc R . .
C3 C 1.3637(5) 0.8588(5) 1.1649(4) 0.0389(9) Uani 1 1 d . . .
H7 H 1.4666 0.8377 1.1757 0.047 Uiso 1 1 calc R . .
C4 C 1.2454(5) 0.7955(5) 1.3362(3) 0.0399(9) Uani 1 1 d . . .
H8A H 1.1699 0.8310 1.3836 0.048 Uiso 1 1 calc R . .
H8B H 1.3608 0.8334 1.3817 0.048 Uiso 1 1 calc R . .
C5 C 1.1886(5) 0.6306(5) 1.3025(4) 0.0433(10) Uani 1 1 d . . .
H9A H 1.2631 0.5937 1.2550 0.052 Uiso 1 1 calc R . .
H9B H 1.1930 0.5961 1.3709 0.052 Uiso 1 1 calc R . .
C6 C 0.9672(5) 0.4344(5) 1.1658(3) 0.0408(9) Uani 1 1 d . . .
H10A H 1.0548 0.4241 1.1200 0.049 Uiso 1 1 calc R . .
H10B H 0.8610 0.4156 1.1130 0.049 Uiso 1 1 calc R . .
C7 C 0.9421(5) 0.3220(4) 1.2329(4) 0.0381(9) Uani 1 1 d . . .
H11A H 0.9293 0.2263 1.1813 0.046 Uiso 1 1 calc R . .
H11B H 1.0431 0.3478 1.2922 0.046 Uiso 1 1 calc R . .
C8 C 0.7605(4) 0.4215(4) 1.3664(3) 0.0331(8) Uani 1 1 d . . .
H12 H 0.8391 0.5147 1.3991 0.040 Uiso 1 1 calc R . .
C10 C 0.6457(5) 0.1947(4) 1.2610(4) 0.0425(10) Uani 1 1 d . . .
H13 H 0.6285 0.1030 1.2096 0.051 Uiso 1 1 calc R . .
C9 C 0.5336(5) 0.2358(4) 1.3237(4) 0.0437(10) Uani 1 1 d . . .
H14 H 0.4234 0.1765 1.3215 0.052 Uiso 1 1 calc R . .
C11 C 0.7072(4) 0.7415(4) 1.4713(3) 0.0260(7) Uani 1 1 d . . .
C12 C 0.8597(4) 0.8747(4) 1.4863(3) 0.0242(6) Uani 1 1 d . . .
C13 C 1.0012(4) 0.9142(4) 1.5751(3) 0.0292(7) Uani 1 1 d . . .
H17 H 1.0023 0.8574 1.6261 0.035 Uiso 1 1 calc R . .
C14 C 0.8589(4) 0.9619(4) 1.4120(3) 0.0299(7) Uani 1 1 d . . .
H18 H 0.7647 0.9375 1.3532 0.036 Uiso 1 1 calc R . .
N1 N 1.1456(3) 0.9228(3) 1.0913(2) 0.0292(6) Uani 1 1 d . . .
N2 N 1.2425(4) 0.8490(3) 1.2343(3) 0.0304(6) Uani 1 1 d . . .
N4 N 0.6060(4) 0.3786(3) 1.3914(2) 0.0297(6) Uani 1 1 d . . .
N3 N 0.7899(4) 0.3136(3) 1.2875(3) 0.0321(7) Uani 1 1 d . . .
O1 O 0.8236(3) 0.8033(3) 0.9471(2) 0.0315(6) Uani 1 1 d . . .
O2 O 0.7481(3) 0.8934(3) 1.1130(2) 0.0349(6) Uani 1 1 d . . .
O3 O 1.0164(3) 0.5805(3) 1.2392(2) 0.0389(6) Uani 1 1 d . . .
O4 O 0.5815(3) 0.7119(3) 1.3948(2) 0.0377(6) Uani 1 1 d . . .
O5 O 0.7181(3) 0.6644(3) 1.5415(2) 0.0279(5) Uani 1 1 d . . .
Cu1 Cu 1.0000 1.0000 1.0000 0.02387(18) Uani 1 2 d S . .
Cu2 Cu 0.5000 0.5000 1.5000 0.02284(18) Uani 1 2 d S . .
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
_geom_angle_publ_flag
C18 C17 C16 120.1(3) . . ?
C18 C17 H1 120.0 . . ?
C16 C17 H1 120.0 . . ?
C18 C16 C17 118.8(3) 2_667 . ?
C18 C16 C15 120.2(3) 2_667 . ?
C17 C16 C15 120.9(3) . . ?
C16 C18 C17 121.1(3) 2_667 . ?
C16 C18 H3 119.5 2_667 . ?
C17 C18 H3 119.5 . . ?
O2 C15 O1 123.8(3) . . ?
O2 C15 C16 119.6(3) . . ?
O1 C15 C16 116.5(3) . . ?
N1 C1 N2 111.7(3) . . ?
N1 C1 H5 124.2 . . ?
N2 C1 H5 124.2 . . ?
C3 C2 N1 109.8(3) . . ?
C3 C2 H6 125.1 . . ?
N1 C2 H6 125.1 . . ?
C2 C3 N2 105.7(3) . . ?
C2 C3 H7 127.1 . . ?
N2 C3 H7 127.1 . . ?
N2 C4 C5 110.9(3) . . ?
N2 C4 H8A 109.5 . . ?
C5 C4 H8A 109.5 . . ?
N2 C4 H8B 109.5 . . ?
C5 C4 H8B 109.5 . . ?
H8A C4 H8B 108.1 . . ?
O3 C5 C4 107.2(3) . . ?
O3 C5 H9A 110.3 . . ?
C4 C5 H9A 110.3 . . ?
O3 C5 H9B 110.3 . . ?
C4 C5 H9B 110.3 . . ?
H9A C5 H9B 108.5 . . ?
O3 C6 C7 112.2(3) . . ?
O3 C6 H10A 109.2 . . ?
C7 C6 H10A 109.2 . . ?
O3 C6 H10B 109.2 . . ?
C7 C6 H10B 109.2 . . ?
H10A C6 H10B 107.9 . . ?
N3 C7 C6 111.8(3) . . ?
N3 C7 H11A 109.3 . . ?
C6 C7 H11A 109.3 . . ?
N3 C7 H11B 109.3 . . ?
C6 C7 H11B 109.3 . . ?
H11A C7 H11B 107.9 . . ?
N4 C8 N3 111.6(3) . . ?
N4 C8 H12 124.2 . . ?
N3 C8 H12 124.2 . . ?
C9 C10 N3 106.7(3) . . ?
C9 C10 H13 126.7 . . ?
N3 C10 H13 126.7 . . ?
C10 C9 N4 109.9(3) . . ?
C10 C9 H14 125.1 . . ?
N4 C9 H14 125.1 . . ?
O4 C11 O5 123.6(3) . . ?
O4 C11 C12 120.1(3) . . ?
O5 C11 C12 116.3(3) . . ?
C14 C12 C13 119.0(3) . . ?
C14 C12 C11 119.7(3) . . ?
C13 C12 C11 121.4(3) . . ?
C14 C13 C12 120.7(3) 2_778 . ?
C14 C13 H17 119.7 2_778 . ?
C12 C13 H17 119.7 . . ?
C12 C14 C13 120.3(3) . 2_778 ?
C12 C14 H18 119.8 . . ?
C13 C14 H18 119.8 2_778 . ?
C1 N1 C2 105.4(3) . . ?
C1 N1 Cu1 125.2(3) . . ?
C2 N1 Cu1 129.3(3) . . ?
C1 N2 C3 107.5(3) . . ?
C1 N2 C4 125.8(3) . . ?
C3 N2 C4 126.6(3) . . ?
C8 N4 C9 105.1(3) . . ?
C8 N4 Cu2 126.8(2) . . ?
C9 N4 Cu2 128.1(2) . . ?
C8 N3 C10 106.8(3) . . ?
C8 N3 C7 127.6(3) . . ?
C10 N3 C7 125.5(3) . . ?
C15 O1 Cu1 107.9(2) . . ?
C6 O3 C5 113.6(3) . . ?
C11 O5 Cu2 106.4(2) . . ?
N1 Cu1 N1 180 . 2_777 ?
N1 Cu1 O1 89.83(12) . . ?
N1 Cu1 O1 90.17(12) 2_777 . ?
N1 Cu1 O1 90.17(12) . 2_777 ?
N1 Cu1 O1 89.83(12) 2_777 2_777 ?
O1 Cu1 O1 180 . 2_777 ?
O5 Cu2 O5 180 2_668 . ?
O5 Cu2 N4 90.54(11) 2_668 . ?
O5 Cu2 N4 89.46(11) . . ?
O5 Cu2 N4 89.46(11) 2_668 2_668 ?
O5 Cu2 N4 90.54(11) . 2_668 ?
N4 Cu2 N4 180 . 2_668 ?
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
C17 C18 1.384(5) . ?
C17 C16 1.403(5) . ?
C17 H1 0.9300 . ?
C16 C18 1.382(5) 2_667 ?
C16 C15 1.509(4) . ?
C18 C16 1.382(5) 2_667 ?
C18 H3 0.9300 . ?
C15 O2 1.245(4) . ?
C15 O1 1.275(4) . ?
C1 N1 1.319(4) . ?
C1 N2 1.329(5) . ?
C1 H5 0.9300 . ?
C2 C3 1.353(6) . ?
C2 N1 1.371(5) . ?
C2 H6 0.9300 . ?
C3 N2 1.373(5) . ?
C3 H7 0.9300 . ?
C4 N2 1.456(5) . ?
C4 C5 1.500(6) . ?
C4 H8A 0.9700 . ?
C4 H8B 0.9700 . ?
C5 O3 1.430(5) . ?
C5 H9A 0.9700 . ?
C5 H9B 0.9700 . ?
C6 O3 1.421(5) . ?
C6 C7 1.509(5) . ?
C6 H10A 0.9700 . ?
C6 H10B 0.9700 . ?
C7 N3 1.473(4) . ?
C7 H11A 0.9700 . ?
C7 H11B 0.9700 . ?
C8 N4 1.321(4) . ?
C8 N3 1.345(5) . ?
C8 H12 0.9300 . ?
C10 C9 1.345(6) . ?
C10 N3 1.365(5) . ?
C10 H13 0.9300 . ?
C9 N4 1.375(5) . ?
C9 H14 0.9300 . ?
C11 O4 1.231(4) . ?
C11 O5 1.282(4) . ?
C11 C12 1.506(4) . ?
C12 C14 1.387(5) . ?
C12 C13 1.396(5) . ?
C13 C14 1.394(5) 2_778 ?
C13 H17 0.9300 . ?
C14 C13 1.394(5) 2_778 ?
C14 H18 0.9300 . ?
N1 Cu1 1.965(3) . ?
N4 Cu2 2.000(3) . ?
O1 Cu1 1.986(3) . ?
O5 Cu2 1.982(2) . ?
Cu1 N1 1.965(3) 2_777 ?
Cu1 O1 1.986(3) 2_777 ?
Cu2 O5 1.982(2) 2_668 ?
Cu2 N4 2.000(3) 2_668 ?
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
C18 C17 C16 C18 1.1(6) . . . 2_667 ?
C18 C17 C16 C15 -180.0(3) . . . . ?
C16 C17 C18 C16 -1.2(6) . . . 2_667 ?
C18 C16 C15 O2 -32.4(5) 2_667 . . . ?
C17 C16 C15 O2 148.7(3) . . . . ?
C18 C16 C15 O1 145.5(3) 2_667 . . . ?
C17 C16 C15 O1 -33.4(5) . . . . ?
N1 C2 C3 N2 -0.8(4) . . . . ?
N2 C4 C5 O3 -61.0(4) . . . . ?
O3 C6 C7 N3 69.2(4) . . . . ?
N3 C10 C9 N4 -1.2(5) . . . . ?
O4 C11 C12 C14 -1.3(5) . . . . ?
O5 C11 C12 C14 178.6(3) . . . . ?
O4 C11 C12 C13 177.5(3) . . . . ?
O5 C11 C12 C13 -2.6(5) . . . . ?
C14 C12 C13 C14 -0.9(6) . . . 2_778 ?
C11 C12 C13 C14 -179.7(3) . . . 2_778 ?
C13 C12 C14 C13 0.9(6) . . . 2_778 ?
C11 C12 C14 C13 179.8(3) . . . 2_778 ?
N2 C1 N1 C2 -0.3(4) . . . . ?
N2 C1 N1 Cu1 -175.3(2) . . . . ?
C3 C2 N1 C1 0.6(4) . . . . ?
C3 C2 N1 Cu1 175.4(3) . . . . ?
N1 C1 N2 C3 -0.2(4) . . . . ?
N1 C1 N2 C4 -176.0(3) . . . . ?
C2 C3 N2 C1 0.6(4) . . . . ?
C2 C3 N2 C4 176.4(3) . . . . ?
C5 C4 N2 C1 96.1(4) . . . . ?
C5 C4 N2 C3 -79.0(5) . . . . ?
N3 C8 N4 C9 -0.5(5) . . . . ?
N3 C8 N4 Cu2 -178.3(3) . . . . ?
C10 C9 N4 C8 1.0(5) . . . . ?
C10 C9 N4 Cu2 178.8(3) . . . . ?
N4 C8 N3 C10 -0.2(5) . . . . ?
N4 C8 N3 C7 176.0(4) . . . . ?
C9 C10 N3 C8 0.8(5) . . . . ?
C9 C10 N3 C7 -175.5(4) . . . . ?
C6 C7 N3 C8 -60.7(5) . . . . ?
C6 C7 N3 C10 114.8(4) . . . . ?
O2 C15 O1 Cu1 7.6(4) . . . . ?
C16 C15 O1 Cu1 -170.2(2) . . . . ?
C7 C6 O3 C5 71.9(4) . . . . ?
C4 C5 O3 C6 157.6(3) . . . . ?
O4 C11 O5 Cu2 -0.2(4) . . . . ?
C12 C11 O5 Cu2 179.9(2) . . . . ?
C1 N1 Cu1 O1 -71.8(3) . . . . ?
C2 N1 Cu1 O1 114.4(3) . . . . ?
C1 N1 Cu1 O1 108.2(3) . . . 2_777 ?
C2 N1 Cu1 O1 -65.6(3) . . . 2_777 ?
C15 O1 Cu1 N1 82.1(2) . . . . ?
C15 O1 Cu1 N1 -97.9(2) . . . 2_777 ?
C11 O5 Cu2 N4 90.5(2) . . . . ?
C11 O5 Cu2 N4 -89.5(2) . . . 2_668 ?
C8 N4 Cu2 O5 176.0(3) . . . 2_668 ?
C9 N4 Cu2 O5 -1.3(3) . . . 2_668 ?
C8 N4 Cu2 O5 -4.0(3) . . . . ?
C9 N4 Cu2 O5 178.7(3) . . . . ?
