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#$Date: 2019-11-10 00:56:00 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515313.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_4515313
loop_
_publ_author_name
'Zhang, Jindan'
'Ouyang, Jun'
'Ye, Yingxiang'
'Li, Ziyin'
'Lin, Quanjie'
'Chen, Ting'
'Zhang, Zhangjing'
'Xiang, Shengchang'
_publ_section_title
;
 Mixed-Valence Cobalt(II/III) Metal-Organic Framework for Ammonia Sensing
 with Naked-Eye Color Switching.
;
_journal_issue                   32
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              27465
_journal_page_last               27471
_journal_paper_doi               10.1021/acsami.8b07770
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         '0.5(C42 H24 Co2 N26)'
_chemical_formula_sum            'C21 H12 Co N13'
_chemical_formula_weight         505.37
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.9688(8)
_cell_length_b                   15.9688(8)
_cell_length_c                   6.9541(7)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      72.5690
_cell_measurement_theta_min      5.4920
_cell_volume                     1535.73(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8576
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         74.180
_diffrn_reflns_theta_min         5.541
_exptl_absorpt_coefficient_mu    4.629
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_description       flake
_exptl_crystal_F_000             512
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         629
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.319
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0651
_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)+(0.1265P)²+1.1740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                553
_reflns_number_total             629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b07770_si_002.cif
_cod_data_source_block           FJU-56-180Degree
_cod_original_cell_volume        1535.7(2)
_cod_database_code               4515313
_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. Restrained planarity
 N2, N1, N1_$1, N2_$1, C1
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim H3 \\sim C5 \\sim H4
\\sim N3: within 1.7A with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: C4(0.5) H4(0.5) C3(0.5) H3(0.5)
5.a Riding coordinates:
 C4(H4), C3(H3)
;
_shelx_shelxl_version_number     2014/7
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 0.0000 0.0000 0.5000 0.0222(5) Uani 1 12 d S T P
N2 N 0.2033(3) 0.10165(13) 0.5908(5) 0.0312(8) Uani 1 2 d S TU P
C1 C 0.2562(4) 0.1281(2) 0.7500 0.0311(12) Uani 1 4 d S TU P
C2 C 0.3626(5) 0.1813(2) 0.7500 0.0392(13) Uani 1 4 d S TU P
N1 N 0.1135(2) 0.05675(11) 0.6548(5) 0.0252(7) Uani 1 2 d S TU P
C5 C 0.5639(5) 0.2819(3) 0.7500 0.0620(18) Uani 1 4 d S TU P
N3 N 0.6667 0.3333 0.7500 0.068(2) Uani 1 12 d S TU P
C4 C 0.5145(6) 0.3036(6) 0.8806(16) 0.0646(15) Uani 0.5 1 d . U .
H4 H 0.5494 0.3524 0.9757 0.078 Uiso 0.5 1 d R U .
C3 C 0.4147(6) 0.2539(6) 0.8825(14) 0.0590(15) Uani 0.5 1 d . U .
H3 H 0.3800 0.2684 0.9771 0.071 Uiso 0.5 1 d R U .
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'
Co Co -2.3653 3.6143 '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'
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 Co1 N1 180.0 . 13_556
N1 Co1 N1 88.84(13) 3 17_556
N1 Co1 N1 88.84(13) . 17_556
N1 Co1 N1 91.16(13) 15_556 17_556
N1 Co1 N1 180.00(18) 15_556 3
N1 Co1 N1 88.84(13) 15_556 5
N1 Co1 N1 91.16(13) . 3
N1 Co1 N1 88.84(13) . 15_556
N1 Co1 N1 88.84(13) 13_556 3
N1 Co1 N1 91.16(13) . 5
N1 Co1 N1 180.00(15) 17_556 5
N1 Co1 N1 91.16(13) 13_556 15_556
N1 Co1 N1 91.16(13) 3 5
N1 Co1 N1 91.16(13) 13_556 17_556
N1 Co1 N1 88.84(13) 13_556 5
N1 N2 C1 103.7(4) . .
N2 C1 N2 113.1(5) . 12_556
N2 C1 C2 123.5(3) . .
N2 C1 C2 123.5(3) 12_556 .
C3 C2 C1 121.3(4) 16_557 .
C3 C2 C1 121.3(4) 20 .
C3 C2 C1 121.3(4) 12_556 .
C3 C2 C1 121.3(4) . .
C3 C2 C3 83.3(8) 20 12_556
C3 C2 C3 64.9(7) . 20
C3 C2 C3 117.4(8) . 12_556
C3 C2 C3 64.9(7) 16_557 12_556
C3 C2 C3 83.3(8) . 16_557
C3 C2 C3 117.4(8) 16_557 20
N2 N1 Co1 125.8(3) . .
N2 N1 N1 109.7(2) . 12_556
N1 N1 Co1 124.44(9) 12_556 .
C4 C5 N3 120.3(5) 16_557 .
C4 C5 N3 120.3(5) . .
C4 C5 N3 120.3(5) 20 .
C4 C5 N3 120.3(5) 12_556 .
C4 C5 C4 119.5(9) 16_557 20
C4 C5 C4 119.5(9) . 12_556
C4 C5 C4 66.1(8) 12_556 16_557
C4 C5 C4 84.1(9) . 16_557
C4 C5 C4 84.1(9) 12_556 20
C4 C5 C4 66.1(8) . 20
C5 N3 C5 119.998(2) 3_655 14_667
C5 N3 C5 120.0 3_655 .
C5 N3 C5 120.002(1) 14_667 .
C5 C4 C4 56.9(4) . 20
C5 C4 C4 48.0(4) . 16_557
C5 C4 H4 119.5 . .
C5 C4 C3 120.8(9) . .
C5 C4 C3 87.0(6) . 20
C4 C4 C4 90.000(1) 20 16_557
C4 C4 H4 133.5 16_557 .
C4 C4 H4 121.5 20 .
C4 C4 C3 90.4(5) 16_557 20
C4 C4 C3 42.9(3) 20 20
C3 C4 C4 90.5(7) . 16_557
C3 C4 C4 90.2(5) . 20
C3 C4 H4 119.7 . .
C3 C4 H4 136.1 20 .
C3 C4 C3 47.2(6) . 20
C2 C3 C4 87.5(5) . 20
C2 C3 C3 57.5(4) . 20
C2 C3 C3 48.3(4) . 16_557
C2 C3 H3 118.7 . .
C4 C3 C2 120.8(8) . .
C4 C3 C4 46.9(6) . 20
C4 C3 C3 89.5(7) . 16_557
C4 C3 C3 89.8(5) . 20
C4 C3 H3 120.5 . .
C4 C3 H3 137.1 20 .
C3 C3 C4 42.9(3) 20 20
C3 C3 C4 89.6(5) 16_557 20
C3 C3 C3 90.000(1) 20 16_557
C3 C3 H3 121.9 20 .
C3 C3 H3 133.3 16_557 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.903(3) .
Co1 N1 1.903(3) 17_556
Co1 N1 1.903(3) 15_556
Co1 N1 1.903(3) 5
Co1 N1 1.903(3) 3
Co1 N1 1.903(3) 13_556
N2 C1 1.327(5) .
N2 N1 1.319(5) .
C1 N2 1.327(5) 12_556
C1 C2 1.472(9) .
C2 C3 1.386(9) 16_557
C2 C3 1.386(9) 12_556
C2 C3 1.386(9) .
C2 C3 1.386(9) 20
N1 N1 1.324(6) 12_556
C5 N3 1.421(7) .
C5 C4 1.356(10) 20
C5 C4 1.356(10) 16_557
C5 C4 1.356(10) 12_556
C5 C4 1.356(10) .
N3 C5 1.422(7) 3_655
N3 C5 1.421(8) 14_667
C4 C4 1.82(2) 16_557
C4 C4 1.480(17) 20
C4 H4 0.9600 .
C4 C3 2.026(12) 20
C4 C3 1.380(11) .
C3 C4 2.026(12) 20
C3 C3 1.487(17) 20
C3 C3 1.842(19) 16_557
C3 H3 0.9598 .
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
N2 C1 C2 C3 141.1(4) . .
N2 C1 C2 C3 38.9(4) 12_556 20
N2 C1 C2 C3 -141.1(4) 12_556 16_557
N2 C1 C2 C3 -141.1(4) . 20
N2 C1 C2 C3 38.9(4) . 16_557
N2 C1 C2 C3 141.1(4) 12_556 12_556
N2 C1 C2 C3 -38.9(4) 12_556 .
N2 C1 C2 C3 -38.9(4) . 12_556
C1 N2 N1 Co1 180.000(1) . .
C1 N2 N1 N1 0.000(1) . 12_556
C1 C2 C3 C4 -179.8(7) . .
C1 C2 C3 C4 145.5(3) . 20
C1 C2 C3 C3 -122.8(5) . 16_557
C1 C2 C3 C3 112.8(4) . 20
N1 N2 C1 N2 0.000(1) . 12_556
N1 N2 C1 C2 180.000(1) . .
C5 C4 C3 C2 -0.5(14) . .
C5 C4 C3 C4 50.7(8) . 20
C5 C4 C3 C3 -39.3(8) . 16_557
C5 C4 C3 C3 50.7(8) . 20
N3 C5 C4 C4 -112.3(5) . 20
N3 C5 C4 C4 121.7(5) . 16_557
N3 C5 C4 C3 -179.8(7) . .
N3 C5 C4 C3 -145.1(3) . 20
C4 C5 N3 C5 50.8(5) 20 3_655
C4 C5 N3 C5 129.2(5) 12_556 14_667
C4 C5 N3 C5 129.2(5) . 3_655
C4 C5 N3 C5 -129.2(5) 20 14_667
C4 C5 N3 C5 -50.8(5) 12_556 3_655
C4 C5 N3 C5 50.8(5) 16_557 14_667
C4 C5 N3 C5 -50.8(5) . 14_667
C4 C5 N3 C5 -129.2(5) 16_557 3_655
C4 C5 C4 C4 125.9(6) 16_557 20
C4 C5 C4 C4 -58.3(5) 12_556 16_557
C4 C5 C4 C4 67.7(5) 12_556 20
C4 C5 C4 C4 -125.9(6) 20 16_557
C4 C5 C4 C3 -32.8(6) 20 20
C4 C5 C4 C3 58.5(11) 16_557 .
C4 C5 C4 C3 93.2(6) 16_557 20
C4 C5 C4 C3 34.9(3) 12_556 20
C4 C5 C4 C3 -67.4(10) 20 .
C4 C5 C4 C3 0.2(7) 12_556 .
C4 C4 C3 C2 38.8(7) 16_557 .
C4 C4 C3 C2 -51.2(7) 20 .
C4 C4 C3 C4 90.001(5) 16_557 20
C4 C4 C3 C3 90.002(5) 16_557 20
C4 C4 C3 C3 0.000(0) 20 20
C4 C4 C3 C3 0.000(1) 16_557 16_557
C4 C4 C3 C3 -90.001(5) 20 16_557
C3 C2 C3 C4 67.5(10) 20 .
C3 C2 C3 C4 -57.0(10) 16_557 .
C3 C2 C3 C4 0.2(7) 12_556 .
C3 C2 C3 C4 32.8(6) 20 20
C3 C2 C3 C4 -91.7(5) 16_557 20
C3 C2 C3 C4 -34.5(3) 12_556 20
C3 C2 C3 C3 57.2(5) 12_556 16_557
C3 C2 C3 C3 124.5(6) 20 16_557
C3 C2 C3 C3 -124.5(6) 16_557 20
C3 C2 C3 C3 -67.2(4) 12_556 20
C3 C4 C3 C2 -51.2(7) 20 .
C3 C4 C3 C4 0.000(0) 20 20
C3 C4 C3 C3 -90.002(5) 20 16_557
