#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:29:28 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348335.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_4348335
loop_
_publ_author_name
'Chen, Siru'
'Xue, Ming'
'Li, Yanqiang'
'Pan, Ying'
'Zhu, Liangkui'
'Zhang, Daliang'
'Fang, Qianrong'
'Qiu, Shilun'
_publ_section_title
;
 Porous ZnCo2O4 nanoparticles derived from a new mixed-metal organic
 framework for supercapacitors
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              177
_journal_paper_doi               10.1039/C4QI00167B
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C21 H7 Co2 N O15 Zn'
_chemical_formula_sum            'C21 H7 Co2 N O15 Zn'
_chemical_formula_weight         696.51
_chemical_melting_point          ?
_chemical_name_systematic        JUC155
_chemical_properties_physical    supercapacitors
_space_group_IT_number           108
_space_group_name_Hall           'I 4 -2c'
_space_group_name_H-M_alt        'I 4 c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4 c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-08-06 deposited with the CCDC.
2014-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.796(3)
_cell_length_b                   20.796(3)
_cell_length_c                   17.869(4)
_cell_measurement_temperature    293(2)
_cell_volume                     7728(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1576
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19487
_diffrn_reflns_theta_full        24.89
_diffrn_reflns_theta_max         24.89
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.515
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             2752
_exptl_crystal_preparation       supercapacitors
_exptl_crystal_recrystallization_method 'solvent thermal method'
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3404
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+120.4764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1679
_refine_ls_wR_factor_ref         0.1721
_reflns_number_gt                3166
_reflns_number_total             3404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00167b2.cif
_cod_data_source_block           JUC155
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      I4cm
_cod_database_code               4348335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'-y, -x, z+1/2'
'y, x, z+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, z+1'
'-x+1/2, y+1/2, z+1'
'-y+1/2, -x+1/2, z+1'
'y+1/2, x+1/2, z+1'
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
Zn1 Zn 0.66067(2) 0.83933(2) 0.84495(4) 0.03139(16) Uani 1 2 d S
Co1 Co 0.74471(2) 0.87753(2) 0.69928(4) 0.02154(11) Uani 1 1 d .
O1 O 0.66897(13) 0.93963(13) 0.83773(17) 0.0312(7) Uani 1 1 d .
O2 O 0.74616(18) 0.95892(15) 0.75362(16) 0.0425(10) Uani 1 1 d .
O3 O 0.82408(17) 1.18739(17) 0.74876(15) 0.0420(9) Uani 1 1 d .
O4 O 0.8366(2) 1.23990(14) 0.86110(17) 0.0516(10) Uani 1 1 d U
O5 O 0.6895(2) 1.05321(19) 1.08400(17) 0.0572(12) Uani 1 1 d .
O6 O 0.76666(17) 1.1292(2) 1.0942(2) 0.0530(11) Uani 1 1 d .
O7 O 0.66261(13) 0.83739(13) 0.7281(2) 0.0251(10) Uani 1 2 d S
O8 O 0.64915(18) 0.85085(18) 0.9589(2) 0.0532(15) Uani 1 2 d S
O9 O 0.57272(17) 0.92728(17) 0.6641(3) 0.0715(17) Uani 1 2 d S
C1 C 0.71373(19) 0.97159(19) 0.8144(2) 0.0215(4) Uani 1 1 d U
C2 C 0.7332(2) 1.0342(2) 0.8555(2) 0.0369(12) Uani 1 1 d .
C3 C 0.7203(2) 1.0366(2) 0.9320(2) 0.0264(4) Uani 1 1 d U
H3 H 0.6985 1.0034 0.9559 0.032 Uiso 1 1 calc R
C4 C 0.7409(3) 1.0901(3) 0.9709(2) 0.0420(14) Uani 1 1 d .
C5 C 0.7279(2) 1.0871(2) 1.0569(2) 0.0366(13) Uani 1 1 d .
C6 C 0.7726(3) 1.1395(2) 0.9361(2) 0.0345(13) Uani 1 1 d .
H6 H 0.7871 1.1741 0.9644 0.041 Uiso 1 1 calc R
C7 C 0.7837(2) 1.1391(2) 0.8578(2) 0.0294(4) Uani 1 1 d U
C8 C 0.8175(2) 1.1916(2) 0.8214(2) 0.0286(11) Uani 1 1 d .
C9 C 0.7640(2) 1.08360(19) 0.8186(2) 0.0248(10) Uani 1 1 d .
H9 H 0.7718 1.0803 0.7675 0.030 Uiso 1 1 calc R
C10 C 0.6725(4) 0.8275(4) 1.0074(5) 0.080(3) Uani 1 2 d S
H10 H 0.7038 0.7962 1.0005 0.097 Uiso 1 2 calc SR
C11 C 0.6992(7) 0.8008(7) 1.1337(10) 0.160(6) Uani 1 2 d SU
C12 C 0.6060(8) 0.8940(8) 1.0781(13) 0.239(10) Uani 1 2 d S
N1 N 0.6542(6) 0.8458(6) 1.0780(6) 0.139(5) Uani 1 2 d S
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O8 Zn1 O7 172.11(19) . .
O8 Zn1 O4 88.96(14) . 14_644
O7 Zn1 O4 96.81(12) . 14_644
O8 Zn1 O4 88.96(14) . 3_755
O7 Zn1 O4 96.81(12) . 3_755
O4 Zn1 O4 85.8(2) 14_644 3_755
O8 Zn1 O1 87.41(13) . .
O7 Zn1 O1 87.48(11) . .
O4 Zn1 O1 172.32(14) 14_644 .
O4 Zn1 O1 87.38(14) 3_755 .
O8 Zn1 O1 87.41(13) . 15_664
O7 Zn1 O1 87.48(11) . 15_664
O4 Zn1 O1 87.38(14) 14_644 15_664
O4 Zn1 O1 172.32(14) 3_755 15_664
O1 Zn1 O1 99.20(16) . 15_664
O6 Co1 O2 122.76(15) 5_574 .
O6 Co1 O7 115.29(15) 5_574 .
O2 Co1 O7 104.53(15) . .
O6 Co1 O3 102.82(14) 5_574 3_755
O2 Co1 O3 104.52(14) . 3_755
O7 Co1 O3 105.11(15) . 3_755
C1 O1 Zn1 128.8(3) . .
C1 O2 Co1 125.5(3) . .
C8 O3 Co1 116.7(3) . 4_575
C8 O4 Zn1 134.6(3) . 4_575
C5 O6 Co1 106.8(3) . 5_575
Co1 O7 Co1 131.8(2) 15_664 .
Co1 O7 Zn1 105.66(11) 15_664 .
Co1 O7 Zn1 105.66(11) . .
C10 O8 Zn1 132.2(7) . .
O1 C1 O2 124.7(4) . .
O1 C1 C2 119.8(4) . .
O2 C1 C2 115.4(3) . .
C9 C2 C3 122.2(4) . .
C9 C2 C1 121.4(3) . .
C3 C2 C1 116.4(4) . .
C4 C3 C2 117.6(4) . .
C6 C4 C3 121.6(4) . .
C6 C4 C5 124.1(4) . .
C3 C4 C5 114.2(4) . .
O5 C5 O6 126.0(4) . .
O5 C5 C4 123.3(4) . .
O6 C5 C4 110.7(4) . .
C4 C6 C7 121.5(4) . .
C9 C7 C6 116.5(4) . .
C9 C7 C8 122.2(4) . .
C6 C7 C8 121.1(4) . .
O4 C8 O3 124.4(4) . .
O4 C8 C7 119.1(4) . .
O3 C8 C7 116.4(4) . .
C2 C9 C7 120.5(4) . .
O8 C10 N1 118.5(12) . .
C10 N1 C12 113.2(14) . .
C10 N1 C11 103.7(13) . .
C12 N1 C11 143.1(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O8 2.064(4) .
Zn1 O7 2.089(4) .
Zn1 O4 2.089(3) 14_644
Zn1 O4 2.089(3) 3_755
Zn1 O1 2.097(3) .
Zn1 O1 2.097(3) 15_664
Co1 O6 1.937(4) 5_574
Co1 O2 1.952(3) .
Co1 O7 1.9692(17) .
Co1 O3 2.003(3) 3_755
O1 C1 1.217(5) .
O2 C1 1.306(5) .
O3 C8 1.308(5) .
O3 Co1 2.003(3) 4_575
O4 C8 1.292(5) .
O4 Zn1 2.089(3) 4_575
O5 C5 1.171(6) .
O6 C5 1.364(6) .
O6 Co1 1.937(4) 5_575
O7 Co1 1.9691(16) 15_664
O8 C10 1.106(11) .
C1 C2 1.549(6) .
C2 C9 1.378(6) .
C2 C3 1.393(6) .
C3 C4 1.380(7) .
C4 C6 1.370(7) .
C4 C5 1.561(6) .
C6 C7 1.417(6) .
C7 C9 1.411(6) .
C7 C8 1.453(6) .
C10 N1 1.373(15) .
C11 N1 1.66(2) .
C12 N1 1.42(3) .
