#------------------------------------------------------------------------------
#$Date: 2017-11-11 05:47:14 +0200 (Sat, 11 Nov 2017) $
#$Revision: 203096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229551.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_7229551
loop_
_publ_author_name
'li, bao'
'xiong, xin'
'zhou, liuyin'
'Cao, Wenjie'
'Yu, Fan'
'Liang, Jiyuan'
'Wang, Yazheng'
'Hu, Si-Qian'
_publ_section_title
;
 Metal-Organic Frameworks Based on Halogen-bridged Dinuclear-Cu-nodes as
 Promising Materials for High Performance Supercapacitor Electrodes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01840A
_journal_year                    2017
_chemical_formula_moiety         'C32 H20 Cl Cu2 N6 O5'
_chemical_formula_sum            'C32 H20 Cl Cu2 N6 O5'
_chemical_formula_weight         731.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-10-21
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-21 deposited with the CCDC.
2017-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.890(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.7003(12)
_cell_length_b                   16.1285(7)
_cell_length_c                   11.5653(4)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.87
_cell_volume                     3776.5(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7153
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.059
_diffrn_reflns_theta_min         3.503
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.395
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0768P)²+5.0855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2981
_reflns_number_total             3593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01840a2.cif
_cod_data_source_block           CuCl
_cod_database_code               7229551
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9), C15(H15), C13(H13), C7(H7), C12(H12), C1(H1), C4(H4),
 C2(H2), C5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu -0.42252(2) 0.36711(3) 0.30973(4) 0.01806(17) Uani 1 1 d . . .
Cl1 Cl -0.5000 0.49073(7) 0.2500 0.0259(3) Uani 1 2 d S T P
O2 O -0.08570(11) 0.84109(15) 0.3557(2) 0.0216(5) Uani 1 1 d . . .
O3 O -0.5000 0.2961(2) 0.2500 0.0209(6) Uani 1 2 d S T P
O1 O -0.14669(13) 0.74599(17) 0.2124(2) 0.0310(6) Uani 1 1 d . . .
N2 N -0.09962(14) 0.83814(17) 1.0021(2) 0.0202(6) Uani 1 1 d . . .
N1 N -0.34490(14) 0.44672(18) 0.3705(3) 0.0217(6) Uani 1 1 d . . .
N3 N -0.18349(14) 0.67516(18) 0.5935(3) 0.0225(6) Uani 1 1 d . . .
C14 C -0.07710(17) 0.8339(2) 0.8193(3) 0.0224(7) Uani 1 1 d . . .
H14 H -0.0523 0.8532 0.7793 0.027 Uiso 1 1 calc R . .
C8 C -0.13990(17) 0.7403(2) 0.4233(3) 0.0226(7) Uani 1 1 d . . .
C3 C -0.24928(17) 0.5710(2) 0.4420(3) 0.0236(7) Uani 1 1 d . . .
C6 C -0.20270(17) 0.6412(2) 0.4762(3) 0.0230(7) Uani 1 1 d . . .
C9 C -0.11902(17) 0.7739(2) 0.5454(3) 0.0235(7) Uani 1 1 d . . .
H9 H -0.0897 0.8183 0.5723 0.028 Uiso 1 1 calc R . .
C15 C -0.06509(17) 0.8632(2) 0.9400(3) 0.0218(7) Uani 1 1 d . . .
H15 H -0.0316 0.9021 0.9801 0.026 Uiso 1 1 calc R . .
C16 C -0.12196(16) 0.7780(2) 0.3231(3) 0.0228(7) Uani 1 1 d . . .
C13 C -0.14779(18) 0.7825(2) 0.9425(3) 0.0289(8) Uani 1 1 d . . .
H13 H -0.1724 0.7651 0.9841 0.035 Uiso 1 1 calc R . .
C7 C -0.18197(18) 0.6728(2) 0.3880(3) 0.0252(7) Uani 1 1 d . . .
H7 H -0.1963 0.6487 0.3066 0.030 Uiso 1 1 calc R . .
C10 C -0.14268(17) 0.7399(2) 0.6284(3) 0.0226(7) Uani 1 1 d . . .
C11 C -0.12648(17) 0.7755(2) 0.7578(3) 0.0225(7) Uani 1 1 d . . .
C12 C -0.16239(19) 0.7500(2) 0.8235(3) 0.0295(8) Uani 1 1 d . . .
H12 H -0.1960 0.7111 0.7861 0.035 Uiso 1 1 calc R . .
C1 C -0.3351(2) 0.4991(2) 0.4667(3) 0.0317(8) Uani 1 1 d . . .
H1 H -0.3612 0.4940 0.5092 0.038 Uiso 1 1 calc R . .
C4 C -0.2610(2) 0.5176(3) 0.3414(4) 0.0408(10) Uani 1 1 d . . .
H4 H -0.2370 0.5227 0.2946 0.049 Uiso 1 1 calc R . .
C2 C -0.2878(2) 0.5604(2) 0.5057(3) 0.0308(8) Uani 1 1 d . . .
H2 H -0.2818 0.5947 0.5749 0.037 Uiso 1 1 calc R . .
C5 C -0.3079(2) 0.4568(3) 0.3096(4) 0.0377(10) Uani 1 1 d . . .
H5 H -0.3142 0.4209 0.2420 0.045 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 0.0181 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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O2 Cu1 Cl1 104.56(7) 4_445 .
O2 Cu1 N2 149.47(11) 4_445 4_446
O3 Cu1 Cl1 87.83(8) . .
O3 Cu1 O2 89.85(7) . 4_445
O3 Cu1 N2 89.48(8) . 4_446
O3 Cu1 N1 176.87(11) . .
N2 Cu1 Cl1 105.92(8) 4_446 .
N1 Cu1 Cl1 89.05(8) . .
N1 Cu1 O2 91.24(10) . 4_445
N1 Cu1 N2 91.08(11) . 4_446
Cu1 Cl1 Cu1 76.51(4) 2_455 .
C16 O2 Cu1 102.11(19) . 4_455
Cu1 O3 Cu1 107.83(15) 2_455 .
C15 N2 Cu1 125.1(2) . 4_456
C13 N2 Cu1 116.7(2) . 4_456
C13 N2 C15 117.7(3) . .
C1 N1 Cu1 118.8(2) . .
C5 N1 Cu1 123.5(2) . .
C5 N1 C1 117.3(3) . .
C10 N3 C6 119.4(3) . .
C15 C14 H14 120.1 . .
C15 C14 C11 119.7(3) . .
C11 C14 H14 120.1 . .
C9 C8 C16 122.5(3) . .
C9 C8 C7 118.9(3) . .
C7 C8 C16 118.5(3) . .
C4 C3 C6 123.3(3) . .
C4 C3 C2 116.4(3) . .
C2 C3 C6 120.1(3) . .
N3 C6 C3 116.8(3) . .
N3 C6 C7 121.8(3) . .
C7 C6 C3 121.4(3) . .
C8 C9 H9 120.5 . .
C8 C9 C10 119.0(3) . .
C10 C9 H9 120.5 . .
N2 C15 C14 122.8(3) . .
N2 C15 H15 118.6 . .
C14 C15 H15 118.6 . .
O2 C16 C8 117.5(3) . .
O1 C16 O2 124.8(3) . .
O1 C16 C8 117.6(3) . .
N2 C13 H13 118.5 . .
N2 C13 C12 123.0(3) . .
C12 C13 H13 118.5 . .
C8 C7 C6 119.1(3) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
N3 C10 C9 121.8(3) . .
N3 C10 C11 115.4(3) . .
C9 C10 C11 122.7(3) . .
C14 C11 C10 123.5(3) . .
C14 C11 C12 117.0(3) . .
C12 C11 C10 119.5(3) . .
C13 C12 C11 119.8(3) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
N1 C1 H1 118.6 . .
N1 C1 C2 122.7(3) . .
C2 C1 H1 118.6 . .
C3 C4 H4 119.8 . .
C5 C4 C3 120.4(3) . .
C5 C4 H4 119.8 . .
C3 C2 H2 120.0 . .
C1 C2 C3 120.1(3) . .
C1 C2 H2 120.0 . .
N1 C5 C4 123.1(3) . .
N1 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl1 2.5389(10) .
Cu1 O2 2.049(2) 4_445
Cu1 O3 1.9453(19) .
Cu1 N2 2.054(3) 4_446
Cu1 N1 2.032(3) .
Cl1 Cu1 2.5389(10) 2_455
O2 Cu1 2.049(2) 4_455
O2 C16 1.254(4) .
O3 Cu1 1.9452(19) 2_455
O1 C16 1.254(4) .
N2 Cu1 2.054(3) 4_456
N2 C15 1.342(4) .
N2 C13 1.340(5) .
N1 C1 1.332(4) .
N1 C5 1.328(4) .
N3 C6 1.340(4) .
N3 C10 1.332(4) .
C14 H14 0.9300 .
C14 C15 1.379(4) .
C14 C11 1.389(5) .
C8 C9 1.380(5) .
C8 C16 1.519(4) .
C8 C7 1.383(5) .
C3 C6 1.475(5) .
C3 C4 1.374(5) .
C3 C2 1.386(5) .
C6 C7 1.399(4) .
C9 H9 0.9300 .
C9 C10 1.405(4) .
C15 H15 0.9300 .
C13 H13 0.9300 .
C13 C12 1.366(5) .
C7 H7 0.9300 .
C10 C11 1.486(4) .
C11 C12 1.404(5) .
C12 H12 0.9300 .
C1 H1 0.9300 .
C1 C2 1.376(5) .
C4 H4 0.9300 .
C4 C5 1.369(6) .
C2 H2 0.9300 .
C5 H5 0.9300 .
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
Cu1 O2 C16 O1 -2.6(4) 4_455
Cu1 O2 C16 C8 -179.5(2) 4_455
Cu1 N2 C15 C14 171.8(3) 4_456
Cu1 N2 C13 C12 -172.0(3) 4_456
Cu1 N1 C1 C2 -173.6(3) .
Cu1 N1 C5 C4 171.7(4) .
N2 C13 C12 C11 -0.6(6) .
N1 C1 C2 C3 1.7(6) .
N3 C6 C7 C8 0.8(6) .
N3 C10 C11 C14 169.3(3) .
N3 C10 C11 C12 -10.9(5) .
C14 C11 C12 C13 -0.2(6) .
C8 C9 C10 N3 1.5(5) .
C8 C9 C10 C11 -175.8(3) .
C3 C6 C7 C8 177.9(3) .
C3 C4 C5 N1 1.2(8) .
C6 N3 C10 C9 0.0(5) .
C6 N3 C10 C11 177.5(3) .
C6 C3 C4 C5 -175.9(4) .
C6 C3 C2 C1 174.7(4) .
C9 C8 C16 O2 1.4(5) .
C9 C8 C16 O1 -175.7(3) .
C9 C8 C7 C6 0.8(5) .
C9 C10 C11 C14 -13.3(5) .
C9 C10 C11 C12 166.5(4) .
C15 N2 C13 C12 0.8(6) .
C15 C14 C11 C10 -179.6(3) .
C15 C14 C11 C12 0.6(5) .
C16 C8 C9 C10 174.2(3) .
C16 C8 C7 C6 -175.4(3) .
C13 N2 C15 C14 -0.3(5) .
C7 C8 C9 C10 -1.8(5) .
C7 C8 C16 O2 177.5(3) .
C7 C8 C16 O1 0.4(5) .
C10 N3 C6 C3 -178.4(3) .
C10 N3 C6 C7 -1.2(5) .
C10 C11 C12 C13 -180.0(3) .
C11 C14 C15 N2 -0.4(5) .
C1 N1 C5 C4 0.1(7) .
C4 C3 C6 N3 -163.7(4) .
C4 C3 C6 C7 19.0(6) .
C4 C3 C2 C1 -0.4(6) .
C2 C3 C6 N3 21.5(5) .
C2 C3 C6 C7 -155.7(4) .
C2 C3 C4 C5 -1.0(7) .
C5 N1 C1 C2 -1.6(6) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.061 569 179 ' '
2 0.000 0.500 -0.016 569 179 ' '
