#------------------------------------------------------------------------------
#$Date: 2019-11-10 00:56:00 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225476 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/53/4515309.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_4515309
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                   16.3125(4)
_cell_length_b                   16.3125(4)
_cell_length_c                   7.5267(3)
_cell_measurement_reflns_used    2523
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.5090
_cell_measurement_theta_min      5.3740
_cell_volume                     1734.51(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_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  0.0685
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6345
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         73.854
_diffrn_reflns_theta_min         5.424
_exptl_absorpt_coefficient_mu    4.030
_exptl_crystal_density_diffrn    0.968
_exptl_crystal_description       flake
_exptl_crystal_F_000             512
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         700
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0522
_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)+(0.1100P)²+1.9975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1703
_reflns_Friedel_coverage         0.000
_reflns_number_gt                641
_reflns_number_total             700
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am8b07770_si_002.cif
_cod_data_source_block           FJU-56
_cod_original_cell_volume        1734.51(10)
_cod_database_code               4515309
_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. Others
 Fixed Sof: C4(0.5) H4(0.5) C3(0.5) H3(0.5)
3.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 1.0000 1.0000 0.5000 0.0196(4) Uani 1 12 d S T P
N1 N 0.87675(19) 0.93837(10) 0.6633(4) 0.0261(7) Uani 1 2 d S T P
N3 N 0.3333 0.6667 0.7500 0.050(3) Uani 1 12 d S T P
N2 N 0.7883(2) 0.89413(10) 0.6026(4) 0.0300(7) Uani 1 2 d S T P
C5 C 0.4342(4) 0.71710(18) 0.7500 0.0373(13) Uani 1 4 d S T P
C1 C 0.7347(3) 0.86735(17) 0.7500 0.0279(11) Uani 1 4 d S T P
C2 C 0.6314(3) 0.81571(17) 0.7500 0.0288(11) Uani 1 4 d S T P
C4 C 0.4828(4) 0.6902(5) 0.6393(12) 0.063(2) Uani 0.5 1 d . . .
H4 H 0.4490 0.6310 0.5773 0.075 Uiso 0.5 1 d R . .
C3 C 0.5809(4) 0.7403(5) 0.6364(12) 0.065(2) Uani 0.5 1 d . . .
H3 H 0.6146 0.7225 0.5549 0.078 Uiso 0.5 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0190 0.0090 '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 -2.2490 3.5330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0320 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 17_656 5_675
N1 Co1 N1 90.06(11) 5_675 3_765
N1 Co1 N1 90.06(11) 17_656 13_776
N1 Co1 N1 89.94(11) 17_656 .
N1 Co1 N1 180.0 15_566 3_765
N1 Co1 N1 180.0 13_776 .
N1 Co1 N1 89.94(11) 17_656 3_765
N1 Co1 N1 89.94(11) 3_765 13_776
N1 Co1 N1 90.06(11) 5_675 .
N1 Co1 N1 89.94(11) 15_566 .
N1 Co1 N1 89.94(11) 5_675 15_566
N1 Co1 N1 90.06(11) 3_765 .
N1 Co1 N1 90.06(11) 15_566 13_776
N1 Co1 N1 89.94(11) 5_675 13_776
N1 Co1 N1 90.06(11) 17_656 15_566
N1 N1 Co1 125.22(8) 16_557 .
N1 N1 N2 110.08(18) 16_557 .
N2 N1 Co1 124.7(2) . .
C5 N3 C5 120.000(1) 3_665 .
C5 N3 C5 120.0 3_665 14_567
C5 N3 C5 120.0 14_567 .
N1 N2 C1 104.2(3) . .
C4 C5 N3 120.2(3) . .
C4 C5 N3 120.2(3) 12_566 .
C4 C5 N3 120.2(3) 20_565 .
C4 C5 N3 120.2(3) 16_557 .
C4 C5 C4 75.5(7) 20_565 .
C4 C5 C4 119.6(6) 20_565 16_557
C4 C5 C4 75.2(7) 12_566 20_565
C4 C5 C4 75.5(7) 12_566 16_557
C4 C5 C4 119.6(6) 12_566 .
C4 C5 C4 75.2(7) 16_557 .
N2 C1 N2 111.4(4) 16_557 .
N2 C1 C2 124.3(2) 16_557 .
N2 C1 C2 124.3(2) . .
C3 C2 C1 121.1(3) 16_557 .
C3 C2 C1 121.1(3) . .
C3 C2 C1 121.1(3) 20_565 .
C3 C2 C1 121.1(3) 12_566 .
C3 C2 C3 72.6(8) 12_566 16_557
C3 C2 C3 117.8(7) . 12_566
C3 C2 C3 76.4(8) 20_565 12_566
C3 C2 C3 76.4(8) . 16_557
C3 C2 C3 72.6(8) . 20_565
C3 C2 C3 117.8(7) 20_565 16_557
C5 C4 C4 52.4(4) . 16_557
C5 C4 C4 52.3(4) . 20_565
C5 C4 H4 119.1 . .
C5 C4 C3 120.3(6) . .
C4 C4 C4 89.999(1) 16_557 20_565
C4 C4 H4 135.9 20_565 .
C4 C4 H4 119.1 16_557 .
C3 C4 C4 89.3(4) . 20_565
C3 C4 C4 90.9(5) . 16_557
C3 C4 H4 119.9 . .
C2 C3 C4 120.9(6) . .
C2 C3 C3 53.7(4) . 20_565
C2 C3 C3 51.8(4) . 16_557
C2 C3 H3 119.1 . .
C4 C3 C3 90.7(4) . 20_565
C4 C3 C3 89.1(5) . 16_557
C4 C3 H3 120.0 . .
C3 C3 C3 89.999(1) 20_565 16_557
C3 C3 H3 126.0 20_565 .
C3 C3 H3 129.7 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 2.131(3) 17_656
Co1 N1 2.131(3) 5_675
Co1 N1 2.131(3) 13_776
Co1 N1 2.131(3) 3_765
Co1 N1 2.131(3) 15_566
Co1 N1 2.131(3) .
N1 N1 1.305(6) 16_557
N1 N2 1.331(4) .
N3 C5 1.425(5) 3_665
N3 C5 1.425(5) .
N3 C5 1.425(5) 14_567
N2 C1 1.343(4) .
C5 C4 1.365(7) 12_566
C5 C4 1.365(7) 20_565
C5 C4 1.365(7) 16_557
C5 C4 1.365(7) .
C1 N2 1.343(4) 16_557
C1 C2 1.459(7) .
C2 C3 1.382(7) 20_565
C2 C3 1.382(7) 16_557
C2 C3 1.382(7) 12_566
C2 C3 1.382(7) .
C4 C4 1.666(17) 16_557
C4 C4 1.671(14) 20_565
C4 H4 0.9597 .
C4 C3 1.386(8) .
C3 C3 1.636(16) 20_565
C3 C3 1.710(18) 16_557
C3 H3 0.9602 .
