#------------------------------------------------------------------------------
#$Date: 2017-11-11 05:47:14 +0200 (Sat, 11 Nov 2017) $
#$Revision: 203096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229553.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_7229553
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 Br Cu2 N6 O5'
_chemical_formula_sum            'C32 H20 Br Cu2 N6 O5'
_chemical_formula_weight         775.54
_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             2017-10-12
_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                 116.401(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6373(15)
_cell_length_b                   16.3743(12)
_cell_length_c                   11.5237(7)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.87
_cell_volume                     3826.0(4)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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      301.8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14383
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_min         2.866
_exptl_absorpt_coefficient_mu    2.198
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
two methanol molecules had been squeezed
;
_refine_diff_density_max         3.846
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0616
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1278P)²+20.6442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2013
_refine_ls_wR_factor_ref         0.2108
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3060
_reflns_number_total             3756
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01840a2.cif
_cod_data_source_block           CuBr
_cod_database_code               7229553
_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), C5(H5), C4(H4), C12(H12), C2(H2), C1(H1), C9(H9), C7(H7), C10(H10),
 C6(H6)
;
_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 0.42088(3) 0.13471(4) 0.18833(5) 0.0239(2) Uani 1 1 d . . .
Br1 Br 0.5000 0.00497(6) 0.2500 0.0538(3) Uani 1 2 d S T P
O1W O 0.5000 0.2000(3) 0.2500 0.0277(11) Uani 1 2 d S T P
O1 O 0.40998(18) 0.1620(2) -0.6492(3) 0.0309(8) Uani 1 1 d . . .
N2 N 0.1568(2) 0.5571(3) -0.6260(4) 0.0309(10) Uani 1 1 d . . .
C15 C 0.3543(3) 0.2629(3) -0.3737(5) 0.0279(11) Uani 1 1 d . . .
N1 N 0.3986(2) 0.1661(3) 0.0001(4) 0.0271(9) Uani 1 1 d . . .
N3 N 0.3138(2) 0.3276(3) -0.4082(4) 0.0307(10) Uani 1 1 d . . .
C14 C 0.3775(3) 0.2281(4) -0.4578(5) 0.0298(11) Uani 1 1 d . . .
H14 H 0.4057 0.1834 -0.4320 0.036 Uiso 1 1 calc R . .
C16 C 0.3745(3) 0.2246(4) -0.6810(5) 0.0298(11) Uani 1 1 d . . .
C3 C 0.3710(3) 0.2289(3) -0.2439(5) 0.0268(11) Uani 1 1 d . . .
C5 C 0.4336(3) 0.1437(4) -0.0613(5) 0.0332(12) Uani 1 1 d . . .
H5 H 0.4686 0.1077 -0.0202 0.040 Uiso 1 1 calc R . .
C11 C 0.2964(3) 0.3607(3) -0.5239(5) 0.0287(11) Uani 1 1 d . . .
C8 C 0.2496(3) 0.4313(4) -0.5575(5) 0.0313(12) Uani 1 1 d . . .
O2 O 0.3515(3) 0.2560(3) -0.7886(4) 0.0587(15) Uani 1 1 d . . .
C13 C 0.3571(3) 0.2620(3) -0.5794(5) 0.0283(11) Uani 1 1 d . . .
C4 C 0.4205(3) 0.1717(4) -0.1838(5) 0.0345(13) Uani 1 1 d . . .
H4 H 0.4447 0.1522 -0.2254 0.041 Uiso 1 1 calc R . .
C12 C 0.3165(3) 0.3297(4) -0.6120(5) 0.0316(12) Uani 1 1 d . . .
H12 H 0.3027 0.3542 -0.6927 0.038 Uiso 1 1 calc R . .
C2 C 0.3348(3) 0.2512(4) -0.1787(5) 0.0417(15) Uani 1 1 d . . .
H2 H 0.3004 0.2883 -0.2163 0.050 Uiso 1 1 calc R . .
C1 C 0.3493(3) 0.2190(4) -0.0596(5) 0.0397(14) Uani 1 1 d . . .
H1 H 0.3238 0.2345 -0.0185 0.048 Uiso 1 1 calc R . .
C9 C 0.2130(3) 0.4440(4) -0.4911(6) 0.0438(16) Uani 1 1 d . . .
H9 H 0.2187 0.4105 -0.4217 0.053 Uiso 1 1 calc R . .
C7 C 0.2377(4) 0.4826(5) -0.6587(8) 0.068(3) Uani 1 1 d . . .
H7 H 0.2613 0.4764 -0.7067 0.082 Uiso 1 1 calc R . .
C10 C 0.1678(3) 0.5061(4) -0.5274(6) 0.0450(16) Uani 1 1 d . . .
H10 H 0.1435 0.5134 -0.4811 0.054 Uiso 1 1 calc R . .
C6 C 0.1913(4) 0.5432(5) -0.6903(7) 0.062(2) Uani 1 1 d . . .
H6 H 0.1839 0.5763 -0.7611 0.074 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'
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'
Br Br -0.2901 2.4595 '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
O1W Cu1 Br1 86.56(13) . .
O1W Cu1 O1 90.67(12) . 1_556
O1W Cu1 N2 174.75(19) . 4_544
O1W Cu1 N1 90.11(13) . .
O1 Cu1 Br1 105.71(11) 1_556 .
O1 Cu1 N1 146.81(18) 1_556 .
N2 Cu1 Br1 88.22(14) 4_544 .
N2 Cu1 O1 91.30(16) 4_544 1_556
N2 Cu1 N1 90.89(17) 4_544 .
N1 Cu1 Br1 107.46(13) . .
Cu1 Br1 Cu1 74.19(4) 2_655 .
Cu1 O1W Cu1 112.7(3) 2_655 .
C16 O1 Cu1 103.6(3) . 1_554
C10 N2 Cu1 119.8(4) . 4_554
C6 N2 Cu1 123.3(4) . 4_554
C6 N2 C10 115.9(5) . .
N3 C15 C14 121.9(5) . .
N3 C15 C3 115.6(4) . .
C14 C15 C3 122.4(5) . .
C5 N1 Cu1 124.6(4) . .
C5 N1 C1 117.7(5) . .
C1 N1 Cu1 117.4(3) . .
C11 N3 C15 118.7(4) . .
C15 C14 H14 120.8 . .
C13 C14 C15 118.5(5) . .
C13 C14 H14 120.8 . .
O1 C16 C13 117.2(5) . .
O2 C16 O1 124.7(5) . .
O2 C16 C13 118.1(5) . .
C4 C3 C15 123.1(5) . .
C2 C3 C15 120.1(5) . .
C2 C3 C4 116.7(5) . .
N1 C5 H5 118.5 . .
N1 C5 C4 123.0(5) . .
C4 C5 H5 118.5 . .
N3 C11 C8 115.9(5) . .
N3 C11 C12 122.7(5) . .
C12 C11 C8 121.3(5) . .
C9 C8 C11 120.4(5) . .
C7 C8 C11 123.0(5) . .
C7 C8 C9 116.5(5) . .
C14 C13 C16 122.4(5) . .
C12 C13 C14 118.6(5) . .
C12 C13 C16 118.9(5) . .
C3 C4 H4 120.3 . .
C5 C4 C3 119.5(5) . .
C5 C4 H4 120.3 . .
C11 C12 H12 120.2 . .
C13 C12 C11 119.5(5) . .
C13 C12 H12 120.2 . .
C3 C2 H2 119.7 . .
C1 C2 C3 120.5(5) . .
C1 C2 H2 119.7 . .
N1 C1 C2 122.6(5) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C8 C9 H9 120.1 . .
C10 C9 C8 119.8(5) . .
C10 C9 H9 120.1 . .
C8 C7 H7 119.7 . .
C8 C7 C6 120.7(6) . .
C6 C7 H7 119.7 . .
N2 C10 C9 123.7(5) . .
N2 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
N2 C6 C7 123.5(6) . .
N2 C6 H6 118.2 . .
C7 C6 H6 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Br1 2.6635(10) .
Cu1 O1W 1.930(3) .
Cu1 O1 2.043(4) 1_556
Cu1 N2 2.025(4) 4_544
Cu1 N1 2.062(4) .
Br1 Cu1 2.6635(10) 2_655
O1W Cu1 1.930(3) 2_655
O1 Cu1 2.043(4) 1_554
O1 C16 1.252(7) .
N2 Cu1 2.025(4) 4_554
N2 C10 1.341(7) .
N2 C6 1.315(7) .
C15 N3 1.340(7) .
C15 C14 1.412(7) .
C15 C3 1.479(7) .
N1 C5 1.327(7) .
N1 C1 1.337(7) .
N3 C11 1.326(7) .
C14 H14 0.9300 .
C14 C13 1.382(7) .
C16 O2 1.224(7) .
C16 C13 1.520(7) .
C3 C4 1.387(8) .
C3 C2 1.384(7) .
C5 H5 0.9300 .
C5 C4 1.384(8) .
C11 C8 1.497(7) .
C11 C12 1.381(7) .
C8 C9 1.371(8) .
C8 C7 1.363(8) .
C13 C12 1.381(8) .
C4 H4 0.9300 .
C12 H12 0.9300 .
C2 H2 0.9300 .
C2 C1 1.368(8) .
C1 H1 0.9300 .
C9 H9 0.9300 .
C9 C10 1.369(8) .
C7 H7 0.9300 .
C7 C6 1.371(9) .
C10 H10 0.9300 .
C6 H6 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 O1 C16 O2 2.7(7) 1_554
Cu1 O1 C16 C13 -179.4(4) 1_554
Cu1 N2 C10 C9 170.2(6) 4_554
Cu1 N2 C6 C7 -170.4(8) 4_554
Cu1 N1 C5 C4 -174.3(5) .
Cu1 N1 C1 C2 172.6(6) .
O1 C16 C13 C14 -1.9(8) .
O1 C16 C13 C12 -178.1(5) .
C15 N3 C11 C8 178.4(5) .
C15 N3 C11 C12 2.2(9) .
C15 C14 C13 C16 -174.5(5) .
C15 C14 C13 C12 1.7(8) .
C15 C3 C4 C5 179.1(5) .
C15 C3 C2 C1 178.9(6) .
N1 C5 C4 C3 3.5(10) .
N3 C15 C14 C13 -0.4(9) .
N3 C15 C3 C4 -168.6(6) .
N3 C15 C3 C2 14.3(8) .
N3 C11 C8 C9 -18.6(9) .
N3 C11 C8 C7 165.8(7) .
N3 C11 C12 C13 -0.9(9) .
C14 C15 N3 C11 -1.5(8) .
C14 C15 C3 C4 13.5(9) .
C14 C15 C3 C2 -163.7(6) .
C14 C13 C12 C11 -1.1(9) .
C16 C13 C12 C11 175.2(5) .
C3 C15 N3 C11 -179.5(5) .
C3 C15 C14 C13 177.4(5) .
C3 C2 C1 N1 0.8(11) .
C5 N1 C1 C2 -1.1(10) .
C11 C8 C9 C10 -176.5(6) .
C11 C8 C7 C6 175.9(8) .
C8 C11 C12 C13 -176.9(5) .
C8 C9 C10 N2 -0.2(12) .
C8 C7 C6 N2 1.3(16) .
O2 C16 C13 C14 176.1(6) .
O2 C16 C13 C12 -0.1(9) .
C4 C3 C2 C1 1.6(10) .
C12 C11 C8 C9 157.7(6) .
C12 C11 C8 C7 -17.9(10) .
C2 C3 C4 C5 -3.6(9) .
C1 N1 C5 C4 -1.1(9) .
C9 C8 C7 C6 0.1(13) .
C7 C8 C9 C10 -0.6(11) .
C10 N2 C6 C7 -2.0(13) .
C6 N2 C10 C9 1.5(11) .
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 0.000 0.000 -0.010 458 65 ' '
2 0.500 0.500 0.102 458 65 ' '
