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_4515309
_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                   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/[\s^2^(Fo^2^)+(0.1100P)^2^+1.9975P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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
_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_res_checksum              1399
_shelx_hkl_checksum              74322
_shelx_fab_checksum              59596
_shelx_shelxl_version_number     2014/7