#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202111.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_7202111
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           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                 97.241(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.352(5)
_cell_length_b                   12.761(5)
_cell_length_c                   14.229(6)
_cell_measurement_reflns_used    4273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1864.7(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.997
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17781
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.775
_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    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.165
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0476
_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)+(0.0527P)²+3.1273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                3041
_reflns_number_total             4273
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804578j.txt
_cod_data_source_block           Compound-3
_cod_original_cell_volume        1864.7(15)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               7202111
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1983(3) 0.3781(2) 0.0330(2) 0.0315(7) Uani 1 1 d . . .
C2 C -0.3149(3) 0.3068(2) 0.0112(2) 0.0306(7) Uani 1 1 d . . .
C3 C -0.4371(4) 0.3537(3) 0.0067(3) 0.0440(9) Uani 1 1 d . . .
H3 H -0.4429 0.4238 0.0235 0.053 Uiso 1 1 calc R . .
C4 C -0.5498(4) 0.2983(4) -0.0221(3) 0.0551(11) Uani 1 1 d . . .
H4 H -0.6303 0.3311 -0.0244 0.066 Uiso 1 1 calc R . .
C5 C -0.5428(4) 0.1945(4) -0.0475(3) 0.0534(11) Uani 1 1 d . . .
H5 H -0.6183 0.1574 -0.0685 0.064 Uiso 1 1 calc R . .
C6 C -0.4223(3) 0.1457(3) -0.0415(3) 0.0422(8) Uani 1 1 d . . .
H6 H -0.4178 0.0753 -0.0577 0.051 Uiso 1 1 calc R . .
C7 C -0.3085(3) 0.1999(2) -0.0117(2) 0.0299(7) Uani 1 1 d . . .
C8 C -0.1833(3) 0.1397(2) 0.0050(2) 0.0318(7) Uani 1 1 d . . .
C9 C -0.1395(4) -0.0478(3) 0.1704(3) 0.0401(8) Uani 1 1 d . . .
H9 H -0.1531 0.0226 0.1826 0.048 Uiso 1 1 calc R . .
C10 C -0.1752(4) -0.1278(3) 0.2222(3) 0.0432(9) Uani 1 1 d . . .
H10 H -0.2168 -0.1233 0.2763 0.052 Uiso 1 1 calc R . .
C11 C -0.0805(3) -0.1888(3) 0.1049(2) 0.0359(7) Uani 1 1 d . . .
H11 H -0.0453 -0.2351 0.0644 0.043 Uiso 1 1 calc R . .
C12 C -0.1573(4) -0.3258(3) 0.2118(3) 0.0511(10) Uani 1 1 d . . .
H12A H -0.2177 -0.3250 0.2586 0.061 Uiso 1 1 calc R . .
H12B H -0.1964 -0.3671 0.1583 0.061 Uiso 1 1 calc R . .
C13 C -0.0383(6) -0.3758(4) 0.2521(5) 0.111(3) Uani 1 1 d . . .
H13A H -0.0639 -0.4271 0.2966 0.133 Uiso 1 1 calc R . .
H13B H -0.0085 -0.4156 0.2008 0.133 Uiso 1 1 calc R . .
C14 C 0.1775(4) -0.3728(3) 0.3169(3) 0.0564(11) Uani 1 1 d . . .
H14A H 0.1819 -0.4452 0.2968 0.068 Uiso 1 1 calc R . .
H14B H 0.1973 -0.3707 0.3853 0.068 Uiso 1 1 calc R . .
C15 C 0.2758(4) -0.3093(3) 0.2733(3) 0.0525(10) Uani 1 1 d . . .
H15A H 0.3593 -0.3449 0.2827 0.063 Uiso 1 1 calc R . .
H15B H 0.2493 -0.3036 0.2056 0.063 Uiso 1 1 calc R . .
C16 C 0.1993(4) -0.1249(3) 0.3083(3) 0.0461(9) Uani 1 1 d . . .
H16 H 0.1184 -0.1249 0.2715 0.055 Uiso 1 1 calc R . .
C17 C 0.2505(4) -0.0476(3) 0.3657(3) 0.0405(8) Uani 1 1 d . . .
H17 H 0.2098 0.0158 0.3750 0.049 Uiso 1 1 calc R . .
C18 C 0.3921(4) -0.1716(3) 0.3755(3) 0.0384(8) Uani 1 1 d . . .
H18 H 0.4671 -0.2110 0.3923 0.046 Uiso 1 1 calc R . .
N1 N -0.0796(3) -0.0857(2) 0.0960(2) 0.0335(6) Uani 1 1 d . . .
N2 N -0.1386(3) -0.2180(2) 0.1798(2) 0.0367(6) Uani 1 1 d . . .
N3 N 0.2902(3) -0.2035(2) 0.3148(2) 0.0406(7) Uani 1 1 d . . .
N4 N 0.3721(3) -0.0765(2) 0.4086(2) 0.0338(6) Uani 1 1 d . . .
O1 O -0.1101(2) 0.37232(16) -0.02276(16) 0.0306(5) Uani 1 1 d . . .
O2 O -0.1970(3) 0.4447(2) 0.09592(19) 0.0483(7) Uani 1 1 d . . .
O3 O -0.0987(2) 0.16441(18) 0.07196(19) 0.0403(6) Uani 1 1 d . . .
O4 O -0.1716(2) 0.06071(18) -0.04771(17) 0.0375(5) Uani 1 1 d . . .
O5 O 0.0547(4) -0.3350(3) 0.2910(5) 0.158(3) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.5000 0.0000 0.02791(15) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.0000 0.0000 0.02858(15) 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
O2 C1 O1 123.0(3) . . ?
O2 C1 C2 119.9(3) . . ?
O1 C1 C2 116.7(3) . . ?
C3 C2 C7 118.4(3) . . ?
C3 C2 C1 116.6(3) . . ?
C7 C2 C1 124.8(3) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.5(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 119.5(3) . . ?
C6 C7 C8 118.5(3) . . ?
C2 C7 C8 121.8(3) . . ?
O3 C8 O4 122.7(3) . . ?
O3 C8 C7 119.9(3) . . ?
O4 C8 C7 117.2(3) . . ?
C10 C9 N1 109.7(3) . . ?
C10 C9 H9 125.1 . . ?
N1 C9 H9 125.1 . . ?
C9 C10 N2 106.7(3) . . ?
C9 C10 H10 126.7 . . ?
N2 C10 H10 126.7 . . ?
N1 C11 N2 111.2(3) . . ?
N1 C11 H11 124.4 . . ?
N2 C11 H11 124.4 . . ?
C13 C12 N2 113.5(4) . . ?
C13 C12 H12A 108.9 . . ?
N2 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
N2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O5 C13 C12 127.0(5) . . ?
O5 C13 H13A 105.5 . . ?
C12 C13 H13A 105.5 . . ?
O5 C13 H13B 105.5 . . ?
C12 C13 H13B 105.5 . . ?
H13A C13 H13B 106.1 . . ?
O5 C14 C15 110.9(4) . . ?
O5 C14 H14A 109.5 . . ?
C15 C14 H14A 109.5 . . ?
O5 C14 H14B 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C14 111.7(3) . . ?
N3 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
N3 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 N3 106.3(3) . . ?
C17 C16 H16 126.8 . . ?
N3 C16 H16 126.8 . . ?
C16 C17 N4 109.9(3) . . ?
C16 C17 H17 125.0 . . ?
N4 C17 H17 125.0 . . ?
N4 C18 N3 111.1(3) . . ?
N4 C18 H18 124.4 . . ?
N3 C18 H18 124.4 . . ?
C11 N1 C9 105.4(3) . . ?
C11 N1 Cu2 128.1(2) . . ?
C9 N1 Cu2 126.5(2) . . ?
C11 N2 C10 107.0(3) . . ?
C11 N2 C12 126.5(3) . . ?
C10 N2 C12 126.5(3) . . ?
C18 N3 C16 107.4(3) . . ?
C18 N3 C15 124.6(3) . . ?
C16 N3 C15 127.6(3) . . ?
C18 N4 C17 105.2(3) . . ?
C18 N4 Cu1 124.0(2) . 2_545 ?
C17 N4 Cu1 130.8(2) . 2_545 ?
C1 O1 Cu1 106.81(19) . . ?
C8 O4 Cu2 104.8(2) . . ?
C13 O5 C14 130.8(5) . . ?
O1 Cu1 O1 180 . 3_565 ?
O1 Cu1 N4 91.44(10) . 2 ?
O1 Cu1 N4 88.56(10) 3_565 2 ?
O1 Cu1 N4 88.56(10) . 4_565 ?
O1 Cu1 N4 91.44(10) 3_565 4_565 ?
N4 Cu1 N4 180 2 4_565 ?
O4 Cu2 O4 180 3 . ?
O4 Cu2 N1 88.91(11) 3 . ?
O4 Cu2 N1 91.09(11) . . ?
O4 Cu2 N1 91.09(11) 3 3 ?
O4 Cu2 N1 88.91(11) . 3 ?
N1 Cu2 N1 180 . 3 ?
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
C1 O2 1.234(4) . ?
C1 O1 1.285(4) . ?
C1 C2 1.512(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.406(5) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.500(4) . ?
C8 O3 1.250(4) . ?
C8 O4 1.271(4) . ?
C9 C10 1.338(5) . ?
C9 N1 1.380(4) . ?
C9 H9 0.9300 . ?
C10 N2 1.374(5) . ?
C10 H10 0.9300 . ?
C11 N1 1.322(4) . ?
C11 N2 1.342(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.441(7) . ?
C12 N2 1.469(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O5 1.170(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O5 1.366(5) . ?
C14 C15 1.495(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N3 1.474(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.345(5) . ?
C16 N3 1.371(5) . ?
C16 H16 0.9300 . ?
C17 N4 1.378(4) . ?
C17 H17 0.9300 . ?
C18 N4 1.328(4) . ?
C18 N3 1.340(4) . ?
C18 H18 0.9300 . ?
N1 Cu2 2.005(3) . ?
N4 Cu1 1.991(3) 2_545 ?
O1 Cu1 1.991(2) . ?
O4 Cu2 1.978(2) . ?
Cu1 O1 1.991(2) 3_565 ?
Cu1 N4 1.991(3) 2 ?
Cu1 N4 1.991(3) 4_565 ?
Cu2 O4 1.978(2) 3 ?
Cu2 N1 2.005(3) 3 ?
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
O2 C1 C2 C3 43.8(5) . . . . ?
O1 C1 C2 C3 -129.4(3) . . . . ?
O2 C1 C2 C7 -141.3(3) . . . . ?
O1 C1 C2 C7 45.5(4) . . . . ?
C7 C2 C3 C4 -2.0(6) . . . . ?
C1 C2 C3 C4 173.3(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C5 C6 C7 C2 -1.2(5) . . . . ?
C5 C6 C7 C8 172.4(4) . . . . ?
C3 C2 C7 C6 2.6(5) . . . . ?
C1 C2 C7 C6 -172.2(3) . . . . ?
C3 C2 C7 C8 -170.8(3) . . . . ?
C1 C2 C7 C8 14.4(5) . . . . ?
C6 C7 C8 O3 -142.9(3) . . . . ?
C2 C7 C8 O3 30.6(5) . . . . ?
C6 C7 C8 O4 33.2(4) . . . . ?
C2 C7 C8 O4 -153.4(3) . . . . ?
N1 C9 C10 N2 -0.5(4) . . . . ?
N2 C12 C13 O5 28.5(11) . . . . ?
O5 C14 C15 N3 69.6(5) . . . . ?
N3 C16 C17 N4 -0.2(5) . . . . ?
N2 C11 N1 C9 0.6(4) . . . . ?
N2 C11 N1 Cu2 177.5(2) . . . . ?
C10 C9 N1 C11 -0.1(4) . . . . ?
C10 C9 N1 Cu2 -177.0(3) . . . . ?
N1 C11 N2 C10 -1.0(4) . . . . ?
N1 C11 N2 C12 -179.9(3) . . . . ?
C9 C10 N2 C11 0.9(4) . . . . ?
C9 C10 N2 C12 179.8(4) . . . . ?
C13 C12 N2 C11 70.6(6) . . . . ?
C13 C12 N2 C10 -108.0(6) . . . . ?
N4 C18 N3 C16 0.0(4) . . . . ?
N4 C18 N3 C15 -173.4(3) . . . . ?
C17 C16 N3 C18 0.1(5) . . . . ?
C17 C16 N3 C15 173.3(4) . . . . ?
C14 C15 N3 C18 105.9(4) . . . . ?
C14 C15 N3 C16 -66.1(5) . . . . ?
N3 C18 N4 C17 -0.1(4) . . . . ?
N3 C18 N4 Cu1 -179.6(2) . . . 2_545 ?
C16 C17 N4 C18 0.2(4) . . . . ?
C16 C17 N4 Cu1 179.7(3) . . . 2_545 ?
O2 C1 O1 Cu1 -9.1(4) . . . . ?
C2 C1 O1 Cu1 163.9(2) . . . . ?
O3 C8 O4 Cu2 -1.4(4) . . . . ?
C7 C8 O4 Cu2 -177.4(2) . . . . ?
C12 C13 O5 C14 -167.5(7) . . . . ?
C15 C14 O5 C13 122.0(9) . . . . ?
C1 O1 Cu1 N4 95.0(2) . . . 2 ?
C1 O1 Cu1 N4 -85.0(2) . . . 4_565 ?
C8 O4 Cu2 N1 86.9(2) . . . . ?
C8 O4 Cu2 N1 -93.1(2) . . . 3 ?
C11 N1 Cu2 O4 -60.0(3) . . . 3 ?
C9 N1 Cu2 O4 116.3(3) . . . 3 ?
C11 N1 Cu2 O4 120.0(3) . . . . ?
C9 N1 Cu2 O4 -63.7(3) . . . . ?
