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#$Date: 2016-03-26 03:36:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180189 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/85/7108582.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_7108582
loop_
_publ_author_name
'Ryosuke Kotani'
'Atsushi Kondo'
'Kazuyuki Maeda'
_publ_section_title
;
 Gate adsorption of CO2 on a flexible one-dimensional copper-based
 coordination polymer crystal
;
_journal_name_full               Chem.Commun.
_journal_page_first              11316
_journal_paper_doi               10.1039/c2cc35739a
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C26 H28 B2 Cu F8 N4'
_chemical_formula_weight         633.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 113.8490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.5697(3)
_cell_length_b                   12.2799(2)
_cell_length_c                   9.0323(2)
_cell_measurement_temperature    173
_cell_volume                     1782.36(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            15222
_diffrn_reflns_theta_full        68.19
_diffrn_reflns_theta_max         68.19
_diffrn_reflns_theta_min         4.53
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.8717
_exptl_absorpt_correction_T_min  0.6767
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Higashi, T. (1999). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         3252
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0524
_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)+(0.0764P)²+1.5887P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                2947
_reflns_number_total             3252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc35739a.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7108582
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'
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 0.5000 0.99950(6) 0.5000 0.0275(2) Uani 1 2 d S
F1 F 0.40183(11) 1.0019(3) 0.6348(2) 0.0369(4) Uani 1 1 d D
F3 F 0.3421(3) 1.1222(3) 0.7331(6) 0.0994(13) Uani 1 1 d D
F4 F 0.2745(2) 0.9758(6) 0.6297(5) 0.142(2) Uani 1 1 d D
F2 F 0.3892(3) 0.9783(6) 0.8692(4) 0.136(2) Uani 1 1 d D
N1 N 0.4330(3) 1.1172(3) 0.3477(5) 0.0280(10) Uani 1 1 d .
N2 N 0.5680(3) 0.8809(3) 0.6564(5) 0.0311(11) Uani 1 1 d .
C5 C 0.3808(4) 1.1768(3) 0.3852(7) 0.0368(14) Uani 1 1 d .
H5 H 0.3720 1.1577 0.4790 0.044 Uiso 1 1 calc R
C4 C 0.3381(4) 1.2657(4) 0.2951(8) 0.0465(15) Uani 1 1 d .
H4 H 0.3024 1.3061 0.3303 0.056 Uiso 1 1 calc R
C3 C 0.3465(3) 1.2973(4) 0.1531(7) 0.0305(12) Uani 1 1 d .
C2 C 0.3987(4) 1.2302(4) 0.1138(6) 0.0367(12) Uani 1 1 d .
H2 H 0.4052 1.2425 0.0157 0.044 Uiso 1 1 calc R
C1 C 0.4410(4) 1.1471(4) 0.2118(7) 0.0409(15) Uani 1 1 d .
H1 H 0.4790 1.1073 0.1820 0.049 Uiso 1 1 calc R
C13 C 0.5555(3) 0.8548(5) 0.7865(7) 0.0396(14) Uani 1 1 d .
H13 H 0.5205 0.8988 0.8189 0.048 Uiso 1 1 calc R
C12 C 0.5944(4) 0.7605(4) 0.8790(8) 0.0494(16) Uani 1 1 d .
H12 H 0.5810 0.7377 0.9661 0.059 Uiso 1 1 calc R
C11 C 0.6510(3) 0.7034(3) 0.8413(6) 0.0290(11) Uani 1 1 d .
C10 C 0.6673(4) 0.7363(4) 0.7132(7) 0.0405(13) Uani 1 1 d .
H10 H 0.7084 0.7001 0.6882 0.049 Uiso 1 1 calc R
C9 C 0.6243(4) 0.8214(5) 0.6214(8) 0.0497(18) Uani 1 1 d .
H9 H 0.6338 0.8405 0.5284 0.060 Uiso 1 1 calc R
C6 C 0.3044(3) 1.3955(4) 0.0581(7) 0.0336(12) Uani 1 1 d .
H6A H 0.2457 1.3978 0.0452 0.040 Uiso 1 1 calc R
H6B H 0.3051 1.3927 -0.0509 0.040 Uiso 1 1 calc R
C7 C 0.35073(18) 1.4968(4) 0.1488(4) 0.0306(6) Uani 1 1 d .
H7A H 0.4080 1.4964 0.1535 0.037 Uiso 1 1 calc R
H7B H 0.3546 1.4948 0.2612 0.037 Uiso 1 1 calc R
C8 C 0.3066(3) 1.6019(4) 0.0664(6) 0.0337(12) Uani 1 1 d .
H8A H 0.3053 1.6053 -0.0442 0.040 Uiso 1 1 calc R
H8B H 0.2484 1.6002 0.0564 0.040 Uiso 1 1 calc R
B1 B 0.3511(2) 1.0139(4) 0.7181(4) 0.0410(11) Uani 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
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
N1 Cu1 N1 88.34(19) 2_656 .
N1 Cu1 N2 179.45(19) 2_656 2_656
N1 Cu1 N2 91.27(9) . 2_656
N1 Cu1 N2 91.27(9) 2_656 .
N1 Cu1 N2 179.45(19) . .
N2 Cu1 N2 89.1(2) 2_656 .
C5 N1 C1 115.1(4) . .
C5 N1 Cu1 119.8(3) . .
C1 N1 Cu1 124.9(3) . .
C13 N2 C9 118.3(4) . .
C13 N2 Cu1 121.9(3) . .
C9 N2 Cu1 119.7(4) . .
N1 C5 C4 123.6(5) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C5 C4 C3 121.4(4) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C2 C3 C4 113.3(5) . .
C2 C3 C6 124.1(5) . .
C4 C3 C6 122.6(4) . .
C1 C2 C3 121.7(5) . .
C1 C2 H2 119.1 . .
C3 C2 H2 119.1 . .
N1 C1 C2 124.7(5) . .
N1 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
N2 C13 C12 120.4(5) . .
N2 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C11 C12 C13 119.5(5) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C10 C11 C12 118.9(5) . .
C10 C11 C8 119.1(5) . 2_646
C12 C11 C8 121.9(5) . 2_646
C9 C10 C11 119.5(5) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C10 C9 N2 123.1(5) . .
C10 C9 H9 118.4 . .
N2 C9 H9 118.4 . .
C3 C6 C7 108.4(4) . .
C3 C6 H6A 110.0 . .
C7 C6 H6A 110.0 . .
C3 C6 H6B 110.0 . .
C7 C6 H6B 110.0 . .
H6A C6 H6B 108.4 . .
C6 C7 C8 111.7(2) . .
C6 C7 H7A 109.3 . .
C8 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
C8 C7 H7B 109.3 . .
H7A C7 H7B 107.9 . .
C11 C8 C7 112.7(4) 2_666 .
C11 C8 H8A 109.1 2_666 .
C7 C8 H8A 109.1 . .
C11 C8 H8B 109.1 2_666 .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
F2 B1 F4 117.8(4) . .
F2 B1 F3 104.5(5) . .
F4 B1 F3 105.9(5) . .
F2 B1 F1 110.7(3) . .
F4 B1 F1 110.5(3) . .
F3 B1 F1 106.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.014(4) 2_656
Cu1 N1 2.014(4) .
Cu1 N2 2.045(4) 2_656
Cu1 N2 2.045(4) .
F1 B1 1.388(3) .
F3 B1 1.353(4) .
F4 B1 1.341(4) .
F2 B1 1.328(4) .
N1 C5 1.320(6) .
N1 C1 1.342(6) .
N2 C13 1.318(6) .
N2 C9 1.366(6) .
C5 C4 1.387(7) .
C5 H5 0.9500 .
C4 C3 1.404(8) .
C4 H4 0.9500 .
C3 C2 1.382(7) .
C3 C6 1.491(7) .
C2 C1 1.358(7) .
C2 H2 0.9500 .
C1 H1 0.9500 .
C13 C12 1.429(8) .
C13 H13 0.9500 .
C12 C11 1.369(7) .
C12 H12 0.9500 .
C11 C10 1.360(7) .
C11 C8 1.517(7) 2_646
C10 C9 1.358(7) .
C10 H10 0.9500 .
C9 H9 0.9500 .
C6 C7 1.531(6) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.534(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C11 1.517(7) 2_666
C8 H8A 0.9900 .
C8 H8B 0.9900 .
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_4
N1 Cu1 N1 C5 -70.9(3) 2_656 .
N2 Cu1 N1 C5 109.5(4) 2_656 .
N2 Cu1 N1 C5 -26(22) . .
N1 Cu1 N1 C1 103.8(4) 2_656 .
N2 Cu1 N1 C1 -75.8(4) 2_656 .
N2 Cu1 N1 C1 149(22) . .
N1 Cu1 N2 C13 77.5(4) 2_656 .
N1 Cu1 N2 C13 32(22) . .
N2 Cu1 N2 C13 -102.9(4) 2_656 .
N1 Cu1 N2 C9 -106.9(4) 2_656 .
N1 Cu1 N2 C9 -152(22) . .
N2 Cu1 N2 C9 72.7(4) 2_656 .
C1 N1 C5 C4 -1.4(7) . .
Cu1 N1 C5 C4 173.8(4) . .
N1 C5 C4 C3 1.4(9) . .
C5 C4 C3 C2 1.5(8) . .
C5 C4 C3 C6 -177.2(5) . .
C4 C3 C2 C1 -4.2(8) . .
C6 C3 C2 C1 174.4(5) . .
C5 N1 C1 C2 -1.5(8) . .
Cu1 N1 C1 C2 -176.5(4) . .
C3 C2 C1 N1 4.6(9) . .
C9 N2 C13 C12 -5.7(8) . .
Cu1 N2 C13 C12 170.0(4) . .
N2 C13 C12 C11 6.4(10) . .
C13 C12 C11 C10 -1.8(9) . .
C13 C12 C11 C8 -179.1(5) . 2_646
C12 C11 C10 C9 -3.1(9) . .
C8 C11 C10 C9 174.3(5) 2_646 .
C11 C10 C9 N2 3.9(9) . .
C13 N2 C9 C10 0.6(9) . .
Cu1 N2 C9 C10 -175.1(5) . .
C2 C3 C6 C7 -103.3(6) . .
C4 C3 C6 C7 75.2(6) . .
C3 C6 C7 C8 -175.0(5) . .
C6 C7 C8 C11 177.1(5) . 2_666
