#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/68/7036808.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_7036808
loop_
_publ_author_name
'Liu, Qi'
'Liu, Xiuxiu'
'Shi, Changdong'
'Zhang, Yanpeng'
'Feng, Xuejun'
'Cheng, Mei-Ling'
'Su, Seng'
'Gu, Jiande'
_publ_section_title
;
 A copper-based layered coordination polymer: synthesis, magnetic
 properties and electrochemical performance in supercapacitors.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19175
_journal_page_last               19184
_journal_paper_doi               10.1039/c5dt02918j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C14 H14 Cu F4 N4 O5'
_chemical_formula_sum            'C14 H14 Cu F4 N4 O5'
_chemical_formula_weight         457.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           74
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2b 2'
_symmetry_space_group_name_H-M   'I m m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-08-06 deposited with the CCDC.
2015-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6111(17)
_cell_length_b                   10.9920(13)
_cell_length_c                   20.658(2)
_cell_measurement_reflns_used    1586
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      26.69
_cell_measurement_theta_min      3.23
_cell_volume                     1501.2(4)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4836
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.545
_exptl_absorpt_correction_T_max  0.7275
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    2.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0561
_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)+(0.04P)²+0.55P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                560
_reflns_number_total             938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt02918j2.cif
_cod_data_source_block           best
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036808.cif.
;
_cod_original_cell_volume        1501.2(5)
_cod_original_sg_symbol_Hall     '-I 2b 2 '
_cod_original_sg_symbol_H-M      'Imma '
_cod_database_code               7036808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z'
'-x, y+1/2, -z'
'-x, -y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-x+1/2, -y+1, z+1/2'
'-x, -y, -z'
'-x, y, z'
'x, -y-1/2, z'
'x, y-1/2, -z'
'-x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'
'x+1/2, y, -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
C1 C 0.5000 1.1871(5) 0.3635(3) 0.0448(14) Uani 1 2 d S
C2 C 0.5000 1.1221(5) 0.3059(3) 0.0487(14) Uani 1 2 d S
C3 C 0.5000 1.1878(5) 0.2482(3) 0.0392(12) Uani 1 2 d S
C4 C 0.5000 0.9867(6) 0.3016(3) 0.0475(14) Uani 1 2 d S
C5 C 1.0000 0.7500 0.3752(4) 0.0428(18) Uani 1 4 d S
H5A H 1.0000 0.6792 0.3472 0.051 Uiso 0.50 2 calc SPR
H5B H 1.0000 0.8208 0.3472 0.051 Uiso 0.50 2 calc SPR
C6 C 0.8162(6) 0.6375(4) 0.4540(2) 0.0516(11) Uani 1 1 d .
H6A H 0.8255 0.5663 0.4264 0.062 Uiso 1 1 calc R
H6B H 0.6950 0.6293 0.4801 0.062 Uiso 1 1 calc R
C7 C 1.0000 0.7500 0.5468(4) 0.049(2) Uani 1 4 d S
H7A H 1.1197 0.7500 0.5740 0.059 Uiso 0.50 2 calc SPR
H7B H 0.8803 0.7500 0.5740 0.059 Uiso 0.50 2 calc SPR
Cu1 Cu 0.5000 0.7500 0.35225(6) 0.0436(3) Uani 1 4 d S
F1 F 0.5000 1.1320(3) 0.41923(17) 0.0515(9) Uani 1 2 d S
F2 F 0.5000 1.1392(3) 0.19264(16) 0.0405(7) Uani 1 2 d S
N1 N 0.7956(7) 0.7500 0.4114(2) 0.0455(12) Uani 1 2 d S
N2 N 1.0000 0.6404(5) 0.4988(2) 0.0461(12) Uani 1 2 d S
O1 O 0.5000 0.9254(3) 0.3527(2) 0.0420(8) Uani 1 2 d S
O2 O 0.5000 0.9667(4) 0.2461(2) 0.0526(11) Uani 1 2 d S
O1W O 0.5000 0.7500 0.2675(3) 0.0525(15) Uani 1 4 d S
H1X H 0.6186 0.7912 0.2521 0.063 Uiso 0.25 1 d PR
H1Y H 0.3814 0.7088 0.2521 0.063 Uiso 0.25 1 d PR
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'
F F 0.0171 0.0103 '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'
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
F1 C1 C1 117.7(3) . 11_585
F1 C1 C2 121.3(5) . .
C1 C1 C2 121.0(4) 11_585 .
C1 C2 C3 117.8(6) . .
C1 C2 C4 124.3(6) . .
C3 C2 C4 117.9(6) . .
F2 C3 C3 115.0(3) . 11_585
F2 C3 C2 123.8(6) . .
C3 C3 C2 121.2(4) 11_585 .
O2 C4 O1 136.6(6) . .
O2 C4 C2 104.2(6) . .
O1 C4 C2 119.2(6) . .
N1 C5 N1 122.1(7) 10_755 .
N1 C5 H5A 106.8 10_755 .
N1 C5 H5A 106.8 . .
N1 C5 H5B 106.8 10_755 .
N1 C5 H5B 106.8 . .
H5A C5 H5B 106.7 . .
N1 C6 N2 113.8(4) . .
N1 C6 H6A 108.8 . .
N2 C6 H6A 108.8 . .
N1 C6 H6B 108.8 . .
N2 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
N2 C7 N2 101.0(7) . 11_575
N2 C7 H7A 111.6 . .
N2 C7 H7A 111.6 11_575 .
N2 C7 H7B 111.6 . .
N2 C7 H7B 111.6 11_575 .
H7A C7 H7B 109.4 . .
O1W Cu1 O1 90.29(13) . .
O1W Cu1 O1 90.29(13) . 11_575
O1 Cu1 O1 179.4(3) . 11_575
O1W Cu1 N1 122.03(13) . .
O1 Cu1 N1 89.85(7) . .
O1 Cu1 N1 89.85(7) 11_575 .
O1W Cu1 N1 122.03(13) . 10_655
O1 Cu1 N1 89.85(7) . 10_655
O1 Cu1 N1 89.85(7) 11_575 10_655
N1 Cu1 N1 115.9(3) . 10_655
C6 N1 C6 108.6(5) 11_575 .
C6 N1 C5 101.6(3) 11_575 .
C6 N1 C5 101.6(3) . .
C6 N1 Cu1 112.4(2) 11_575 .
C6 N1 Cu1 112.4(2) . .
C5 N1 Cu1 119.0(4) . .
C6 N2 C6 105.4(5) . 10_755
C6 N2 C7 113.7(3) . .
C6 N2 C7 113.7(3) 10_755 .
C4 O1 Cu1 122.3(4) . .
Cu1 O1W H1X 109.5 . .
Cu1 O1W H1Y 109.5 . .
H1X O1W H1Y 141.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 F1 1.301(7) .
C1 C1 1.383(12) 11_585
C1 C2 1.387(8) .
C2 C3 1.394(9) .
C2 C4 1.491(9) .
C3 F2 1.266(6) .
C3 C3 1.366(11) 11_585
C4 O2 1.168(7) .
C4 O1 1.252(7) .
C5 N1 1.544(6) 10_755
C5 N1 1.544(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 N1 1.523(5) .
C6 N2 1.527(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 N2 1.561(8) .
C7 N2 1.561(8) 11_575
C7 H7A 0.9700 .
C7 H7B 0.9700 .
Cu1 O1W 1.750(6) .
Cu1 O1 1.928(4) .
Cu1 O1 1.928(4) 11_575
Cu1 N1 2.305(5) .
Cu1 N1 2.305(5) 10_655
N1 C6 1.523(5) 11_575
N2 C6 1.527(5) 10_755
O1W H1X 0.9600 .
O1W H1Y 0.9600 .
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
F1 C1 C2 C3 180.000(3) . .
C1 C1 C2 C3 0.000(3) 11_585 .
F1 C1 C2 C4 0.000(4) . .
C1 C1 C2 C4 180.000(3) 11_585 .
C1 C2 C3 F2 180.000(2) . .
C4 C2 C3 F2 0.000(3) . .
C1 C2 C3 C3 0.000(4) . 11_585
C4 C2 C3 C3 180.000(2) . 11_585
C1 C2 C4 O2 180.000(3) . .
C3 C2 C4 O2 0.000(3) . .
C1 C2 C4 O1 0.000(3) . .
C3 C2 C4 O1 180.000(2) . .
N2 C6 N1 C6 -49.3(6) . 11_575
N2 C6 N1 C5 57.3(5) . .
N2 C6 N1 Cu1 -174.3(3) . .
N1 C5 N1 C6 56.0(3) 10_755 11_575
N1 C5 N1 C6 -56.0(3) 10_755 .
N1 C5 N1 Cu1 180.0 10_755 .
O1W Cu1 N1 C6 118.5(3) . 11_575
O1 Cu1 N1 C6 28.3(3) . 11_575
O1 Cu1 N1 C6 -151.2(3) 11_575 11_575
N1 Cu1 N1 C6 -61.5(3) 10_655 11_575
O1W Cu1 N1 C6 -118.5(3) . .
O1 Cu1 N1 C6 151.2(3) . .
O1 Cu1 N1 C6 -28.3(3) 11_575 .
N1 Cu1 N1 C6 61.5(3) 10_655 .
O1W Cu1 N1 C5 0.000(1) . .
O1 Cu1 N1 C5 -90.25(11) . .
O1 Cu1 N1 C5 90.25(11) 11_575 .
N1 Cu1 N1 C5 180.0 10_655 .
N1 C6 N2 C6 -65.3(6) . 10_755
N1 C6 N2 C7 59.8(5) . .
N2 C7 N2 C6 -60.3(3) 11_575 .
N2 C7 N2 C6 60.3(3) 11_575 10_755
O2 C4 O1 Cu1 0.000(3) . .
C2 C4 O1 Cu1 180.000(2) . .
O1W Cu1 O1 C4 0.000(2) . .
N1 Cu1 O1 C4 122.03(13) . .
N1 Cu1 O1 C4 -122.03(13) 10_655 .
