#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:13:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180173 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/69/7106920.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_7106920
loop_
_publ_author_name
'Guo-Qiang Kong'
'Xuan Xu'
'Chao Zou'
'Chuan-De Wu'
_publ_section_title
;
 Two meta-organic frameworks based on a double azolium derivative:
 post-modification and catalytic activity
;
_journal_name_full               Chem.Commun.
_journal_page_first              11005
_journal_paper_doi               10.1039/c1cc14393j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C21 H18 Cl2 Cu N4 O5'
_chemical_formula_weight         540.83
_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                 98.959(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7438(7)
_cell_length_b                   14.3440(7)
_cell_length_c                   13.8748(6)
_cell_measurement_reflns_used    10353
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      3.21
_cell_volume                     2112.1(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10353
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.21
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.902
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0438
_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)+(0.0039P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0532
_reflns_number_gt                1978
_reflns_number_total             4309
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc14393j.txt
_cod_data_source_block           New2
_cod_original_cell_volume        2112.15(19)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7106920
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
Cu1 Cu -0.17654(5) 0.39638(3) 0.65911(3) 0.04487(14) Uani 1 1 d .
Cl1 Cl 0.03123(10) 0.38437(8) 0.72535(7) 0.0648(3) Uani 1 1 d .
Cl2 Cl -0.37341(11) 0.43879(8) 0.59741(7) 0.0686(3) Uani 1 1 d .
O1 O -0.6267(2) 0.10572(18) 2.02911(15) 0.0536(7) Uani 1 1 d .
O2 O -0.6846(3) 0.25239(17) 2.03548(17) 0.0538(8) Uani 1 1 d .
O3 O -0.2300(2) 0.37508(17) 0.78388(16) 0.0506(7) Uani 1 1 d .
O4 O -0.2200(3) 0.52819(18) 0.80544(17) 0.0579(8) Uani 1 1 d .
O101 O -0.1871(3) 0.57190(16) 0.4473(2) 0.0677(8) Uani 1 1 d .
H10B H -0.1657 0.5071 0.4632 0.081 Uiso 1 1 d .
H10C H -0.1098 0.5726 0.4201 0.081 Uiso 1 1 d .
N1 N -0.5540(3) 0.2273(2) 1.5991(2) 0.0438(9) Uani 1 1 d .
N2 N -0.5724(3) 0.2730(2) 1.4487(2) 0.0441(9) Uani 1 1 d .
N3 N -0.5207(3) 0.35744(19) 1.3104(2) 0.0392(8) Uani 1 1 d .
N4 N -0.4200(3) 0.3991(2) 1.19477(18) 0.0384(7) Uani 1 1 d .
C1 C -0.6475(4) 0.1875(3) 1.9931(3) 0.0413(10) Uani 1 1 d .
C2 C -0.6181(4) 0.1979(2) 1.8895(3) 0.0396(10) Uani 1 1 d .
C3 C -0.6780(4) 0.2664(2) 1.8304(3) 0.0485(11) Uani 1 1 d .
H3A H -0.7341 0.3062 1.8547 0.058 Uiso 1 1 calc R
C4 C -0.6561(4) 0.2770(2) 1.7353(3) 0.0503(11) Uani 1 1 d .
H4A H -0.6982 0.3231 1.6958 0.060 Uiso 1 1 calc R
C5 C -0.5725(4) 0.2196(2) 1.6997(3) 0.0385(9) Uani 1 1 d .
C6 C -0.5127(4) 0.1504(3) 1.7565(3) 0.0526(12) Uani 1 1 d .
H6A H -0.4578 0.1103 1.7314 0.063 Uiso 1 1 calc R
C7 C -0.5345(4) 0.1402(2) 1.8522(3) 0.0505(11) Uani 1 1 d .
H7A H -0.4923 0.0940 1.8915 0.061 Uiso 1 1 calc R
C8 C -0.4864(4) 0.1661(3) 1.5497(3) 0.0591(12) Uani 1 1 d .
H8A H -0.4409 0.1146 1.5764 0.071 Uiso 1 1 calc R
C9 C -0.4986(4) 0.1942(3) 1.4571(3) 0.0537(12) Uani 1 1 d .
H9A H -0.4635 0.1658 1.4074 0.064 Uiso 1 1 calc R
C10 C -0.6045(4) 0.2922(3) 1.5360(3) 0.0480(11) Uani 1 1 d .
H10A H -0.6537 0.3422 1.5502 0.058 Uiso 1 1 calc R
C11 C -0.6235(4) 0.3227(3) 1.3585(3) 0.0504(11) Uani 1 1 d .
H11A H -0.6764 0.2810 1.3149 0.060 Uiso 1 1 calc R
H11B H -0.6750 0.3746 1.3738 0.060 Uiso 1 1 calc R
C12 C -0.4226(4) 0.4119(3) 1.3519(3) 0.0471(11) Uani 1 1 d .
H12A H -0.4034 0.4282 1.4173 0.057 Uiso 1 1 calc R
C13 C -0.3590(4) 0.4375(2) 1.2796(3) 0.0453(10) Uani 1 1 d .
H13A H -0.2869 0.4744 1.2862 0.054 Uiso 1 1 calc R
C14 C -0.5176(4) 0.3505(2) 1.2152(2) 0.0432(11) Uani 1 1 d .
H14A H -0.5742 0.3172 1.1705 0.052 Uiso 1 1 calc R
C15 C -0.3001(4) 0.5086(3) 0.9892(3) 0.0539(12) Uani 1 1 d .
H15A H -0.2731 0.5672 0.9725 0.065 Uiso 1 1 calc R
C16 C -0.3413(4) 0.4958(2) 1.0772(3) 0.0547(12) Uani 1 1 d .
H16A H -0.3412 0.5455 1.1203 0.066 Uiso 1 1 calc R
C17 C -0.3819(3) 0.4112(2) 1.1010(2) 0.0389(10) Uani 1 1 d .
C18 C -0.3848(3) 0.3371(3) 1.0384(3) 0.0439(11) Uani 1 1 d .
H18A H -0.4135 0.2792 1.0556 0.053 Uiso 1 1 calc R
C19 C -0.3442(3) 0.3494(2) 0.9488(3) 0.0427(11) Uani 1 1 d .
H19A H -0.3482 0.3000 0.9050 0.051 Uiso 1 1 calc R
C20 C -0.2986(3) 0.4340(3) 0.9247(2) 0.0402(10) Uani 1 1 d .
C21 C -0.2456(4) 0.4504(3) 0.8300(2) 0.0452(10) Uani 1 1 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'
Cl Cl 0.1484 0.1585 '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
O3 Cu1 O1 169.88(11) . 4_664
O3 Cu1 Cl2 89.45(8) . .
O1 Cu1 Cl2 91.69(8) 4_664 .
O3 Cu1 Cl1 92.06(9) . .
O1 Cu1 Cl1 88.80(8) 4_664 .
Cl2 Cu1 Cl1 168.56(5) . .
C1 O1 Cu1 108.5(2) . 4_567
C21 O3 Cu1 113.3(2) . .
H10B O101 H10C 84.9 . .
C10 N1 C8 108.0(3) . .
C10 N1 C5 125.8(3) . .
C8 N1 C5 126.2(3) . .
C10 N2 C9 108.6(3) . .
C10 N2 C11 123.7(3) . .
C9 N2 C11 127.3(3) . .
C14 N3 C12 108.9(3) . .
C14 N3 C11 124.4(3) . .
C12 N3 C11 126.2(3) . .
C14 N4 C13 108.4(3) . .
C14 N4 C17 127.2(3) . .
C13 N4 C17 124.4(3) . .
O2 C1 O1 124.7(3) . .
O2 C1 C2 121.2(3) . .
O1 C1 C2 114.0(4) . .
C3 C2 C7 118.5(3) . .
C3 C2 C1 119.0(3) . .
C7 C2 C1 122.5(4) . .
C2 C3 C4 120.9(3) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C5 C4 C3 119.8(4) . .
C5 C4 H4A 120.1 . .
C3 C4 H4A 120.1 . .
C6 C5 C4 120.5(3) . .
C6 C5 N1 119.3(3) . .
C4 C5 N1 120.0(3) . .
C5 C6 C7 119.5(3) . .
C5 C6 H6A 120.2 . .
C7 C6 H6A 120.2 . .
C2 C7 C6 120.7(4) . .
C2 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C9 C8 N1 107.7(4) . .
C9 C8 H8A 126.2 . .
N1 C8 H8A 126.2 . .
C8 C9 N2 107.4(3) . .
C8 C9 H9A 126.3 . .
N2 C9 H9A 126.3 . .
N1 C10 N2 108.4(3) . .
N1 C10 H10A 125.8 . .
N2 C10 H10A 125.8 . .
N3 C11 N2 110.1(3) . .
N3 C11 H11A 109.6 . .
N2 C11 H11A 109.6 . .
N3 C11 H11B 109.6 . .
N2 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
C13 C12 N3 106.9(3) . .
C13 C12 H12A 126.6 . .
N3 C12 H12A 126.6 . .
C12 C13 N4 107.4(3) . .
C12 C13 H13A 126.3 . .
N4 C13 H13A 126.3 . .
N4 C14 N3 108.4(3) . .
N4 C14 H14A 125.8 . .
N3 C14 H14A 125.8 . .
C16 C15 C20 120.3(3) . .
C16 C15 H15A 119.9 . .
C20 C15 H15A 119.9 . .
C17 C16 C15 120.0(3) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C18 121.3(3) . .
C16 C17 N4 118.7(3) . .
C18 C17 N4 120.0(3) . .
C17 C18 C19 119.3(3) . .
C17 C18 H18A 120.4 . .
C19 C18 H18A 120.4 . .
C20 C19 C18 120.3(3) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
C19 C20 C15 118.9(3) . .
C19 C20 C21 122.8(3) . .
C15 C20 C21 118.4(3) . .
O4 C21 O3 125.7(3) . .
O4 C21 C20 121.0(3) . .
O3 C21 C20 113.3(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.931(2) .
Cu1 O1 1.960(2) 4_664
Cu1 Cl2 2.2389(13) .
Cu1 Cl1 2.2843(12) .
O1 C1 1.281(4) .
O1 Cu1 1.960(2) 4_567
O2 C1 1.201(4) .
O3 C21 1.280(4) .
O4 C21 1.211(4) .
O101 H10B 0.9746 .
O101 H10C 0.9637 .
N1 C10 1.334(4) .
N1 C8 1.386(4) .
N1 C5 1.445(4) .
N2 C10 1.339(4) .
N2 C9 1.375(4) .
N2 C11 1.471(4) .
N3 C14 1.330(4) .
N3 C12 1.365(4) .
N3 C11 1.464(4) .
N4 C14 1.326(4) .
N4 C13 1.370(4) .
N4 C17 1.433(4) .
C1 C2 1.527(4) .
C2 C3 1.374(4) .
C2 C7 1.379(4) .
C3 C4 1.385(4) .
C3 H3A 0.9300 .
C4 C5 1.366(4) .
C4 H4A 0.9300 .
C5 C6 1.365(4) .
C6 C7 1.392(4) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.334(5) .
C8 H8A 0.9300 .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.349(4) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.374(4) .
C15 C20 1.397(4) .
C15 H15A 0.9300 .
C16 C17 1.349(4) .
C16 H16A 0.9300 .
C17 C18 1.370(4) .
C18 C19 1.391(4) .
C18 H18A 0.9300 .
C19 C20 1.369(4) .
C19 H19A 0.9300 .
C20 C21 1.529(4) .
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
O101 H10B O1 0.97 1.87 2.824(4) 164.0 4_664
O101 H10C Cl1 0.96 2.39 3.191(3) 140.6 3_566
