#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:46:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180215 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/01/7110126.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_7110126
loop_
_publ_author_name
'Dong-Dong Zhou'
'Chun-Ting He'
'Pei-Qin Liao'
'Wei Xue'
'Wei-Xiong Zhang'
'Hao-Long Zhou'
'Jie-Peng Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
 A flexible porous Cu(II) bis-imidazolate framework with ultrahigh
 concentration of active sites for efficient and recyclable CO2 capture
;
_journal_name_full               Chem.Commun.
_journal_page_first              11728
_journal_paper_doi               10.1039/c3cc46597g
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C16 H16 Cu2 N4 O2'
_chemical_formula_weight         423.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 127.226(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.377(3)
_cell_length_b                   12.209(2)
_cell_length_c                   10.2681(18)
_cell_measurement_temperature    128(2)
_cell_volume                     1634.8(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      128(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6292
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.617
_exptl_absorpt_correction_T_max  0.6226
_exptl_absorpt_correction_T_min  0.5607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0385
_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)+(0.0532P)²+1.7594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                1343
_reflns_number_total             1675
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46597g.txt
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7110126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu1 Cu 0.46137(4) 0.5000 0.82284(7) 0.0169(2) Uani 1 2 d S
Cu2 Cu 0.5000 0.12436(5) 0.5000 0.0188(2) Uani 1 2 d S
O1 O 0.5000 0.5966(3) 1.0000 0.0245(8) Uani 1 2 d S
O2 O 0.4657(3) 0.0000 0.5746(4) 0.0222(8) Uani 1 2 d S
N1 N 0.4214(2) 0.3807(2) 0.6686(4) 0.0178(6) Uani 1 1 d .
N2 N 0.4332(2) 0.2347(2) 0.5450(4) 0.0196(7) Uani 1 1 d .
C1 C 0.4778(3) 0.3247(3) 0.6372(4) 0.0208(8) Uani 1 1 d .
H1A H 0.5449 0.3471 0.6773 0.025 Uiso 1 1 calc R
C2 C 0.3299(3) 0.3226(3) 0.5895(4) 0.0173(7) Uani 1 1 d .
C3 C 0.3369(3) 0.2316(3) 0.5115(4) 0.0184(8) Uani 1 1 d .
C4 C 0.2574(3) 0.1568(3) 0.4196(4) 0.0179(8) Uani 1 1 d .
H4A H 0.2621 0.0960 0.3666 0.021 Uiso 1 1 calc R
C5 C 0.5000 0.7136(4) 1.0000 0.0330(14) Uani 1 2 d S
H5A H 0.5252 0.7403 1.1084 0.050 Uiso 0.50 1 calc PR
H5B H 0.4300 0.7403 0.9182 0.050 Uiso 0.50 1 calc PR
H5C H 0.5447 0.7403 0.9734 0.050 Uiso 0.50 1 calc PR
C6 C 0.4692(4) 0.0000 0.7174(7) 0.0280(13) Uani 1 2 d S
H6A H 0.4664 -0.0756 0.7467 0.042 Uiso 0.50 1 calc PR
H6B H 0.4104 0.0410 0.6949 0.042 Uiso 0.50 1 calc PR
H6C H 0.5330 0.0345 0.8082 0.042 Uiso 0.50 1 calc PR
C7 C 0.2538(4) 0.1123(5) 0.9094(7) 0.0580(15) Uani 1 1 d .
H7A H 0.2552 0.1901 0.9114 0.070 Uiso 1 1 calc R
C8 C 0.2308(4) 0.0555(5) 1.0006(7) 0.0605(15) Uani 1 1 d .
H8A H 0.2151 0.0944 1.0630 0.073 Uiso 1 1 calc R
C9 C 0.2746(3) 0.0559(4) 0.8158(5) 0.0445(12) Uani 1 1 d .
H9A H 0.2889 0.0948 0.7516 0.053 Uiso 1 1 calc R
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'
Cu Cu 0.3201 1.2651 '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'
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
O1 Cu1 O1 75.56(16) . 5_667
O1 Cu1 N1 169.01(11) . .
O1 Cu1 N1 93.84(12) 5_667 .
O1 Cu1 N1 93.84(12) . 6_565
O1 Cu1 N1 169.01(11) 5_667 6_565
N1 Cu1 N1 96.60(17) . 6_565
O1 Cu1 Cu1 37.78(8) . 5_667
O1 Cu1 Cu1 37.78(8) 5_667 5_667
N1 Cu1 Cu1 131.55(8) . 5_667
N1 Cu1 Cu1 131.55(8) 6_565 5_667
O2 Cu2 O2 76.34(15) 5_656 .
O2 Cu2 N2 96.24(11) 5_656 2_656
O2 Cu2 N2 166.51(13) . 2_656
O2 Cu2 N2 166.51(13) 5_656 .
O2 Cu2 N2 96.24(11) . .
N2 Cu2 N2 93.13(16) 2_656 .
O2 Cu2 Cu2 38.17(7) 5_656 5_656
O2 Cu2 Cu2 38.17(7) . 5_656
N2 Cu2 Cu2 133.44(8) 2_656 5_656
N2 Cu2 Cu2 133.44(8) . 5_656
C5 O1 Cu1 127.78(8) . .
C5 O1 Cu1 127.78(8) . 5_667
Cu1 O1 Cu1 104.44(16) . 5_667
C6 O2 Cu2 124.42(13) . 5_656
C6 O2 Cu2 124.42(13) . .
Cu2 O2 Cu2 103.66(15) 5_656 .
C1 N1 C2 104.9(3) . .
C1 N1 Cu1 129.6(2) . .
C2 N1 Cu1 124.6(2) . .
C1 N2 C3 104.4(3) . .
C1 N2 Cu2 125.8(2) . .
C3 N2 Cu2 129.2(2) . .
N1 C1 N2 115.3(3) . .
N1 C1 H1A 122.3 . .
N2 C1 H1A 122.3 . .
N1 C2 C4 130.1(3) . 7_556
N1 C2 C3 107.6(3) . .
C4 C2 C3 122.2(3) 7_556 .
C4 C3 N2 129.7(3) . .
C4 C3 C2 122.5(3) . .
N2 C3 C2 107.8(3) . .
C3 C4 C2 115.3(3) . 7_556
C3 C4 H4A 122.4 . .
C2 C4 H4A 122.4 7_556 .
O1 C5 H5A 109.5 . .
O1 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O1 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O2 C6 H6A 109.5 . .
O2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C9 C7 C8 120.1(5) . .
C9 C7 H7A 119.9 . .
C8 C7 H7A 119.9 . .
C8 C8 C7 120.0(3) 6 .
C8 C8 H8A 120.0 6 .
C7 C8 H8A 120.0 . .
C9 C9 C7 119.9(3) 6 .
C9 C9 H9A 120.1 6 .
C7 C9 H9A 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.926(2) .
Cu1 O1 1.926(2) 5_667
Cu1 N1 1.950(3) .
Cu1 N1 1.950(3) 6_565
Cu1 Cu1 3.0444(13) 5_667
Cu2 O2 1.931(2) 5_656
Cu2 O2 1.931(2) .
Cu2 N2 1.959(3) 2_656
Cu2 N2 1.959(3) .
Cu2 Cu2 3.0366(13) 5_656
O1 C5 1.428(6) .
O1 Cu1 1.926(2) 5_667
O2 C6 1.432(6) .
O2 Cu2 1.931(2) 5_656
N1 C1 1.337(4) .
N1 C2 1.392(4) .
N2 C1 1.342(4) .
N2 C3 1.397(4) .
C1 H1A 0.9500 .
C2 C4 1.398(5) 7_556
C2 C3 1.414(5) .
C3 C4 1.390(5) .
C4 C2 1.398(5) 7_556
C4 H4A 0.9500 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C9 1.382(6) .
C7 C8 1.387(7) .
C7 H7A 0.9500 .
C8 C8 1.355(11) 6
C8 H8A 0.9500 .
C9 C9 1.364(9) 6
C9 H9A 0.9500 .
