Mixed-Valence Cobalt(II/III) Metal-Organic Framework for Ammonia Sensing with Naked-Eye Color Switching.
Zhang, Jindan; Ouyang, Jun; Ye, Yingxiang; Li, Ziyin; Lin, Quanjie; Chen, Ting; Zhang, Zhangjing; Xiang, Shengchang; ACS applied materials & interfaces 10 (2018) 27465–27471; doi:10.1021/acsami.8b07770

data_4515313
_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 &amp; 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/[\s^2^(Fo^2^)+(0.1265P)^2^+1.1740P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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_res_checksum              7164
_shelx_hkl_checksum              54189
_shelx_fab_checksum              43258
_shelx_shelxl_version_number     2014/7