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_4515310
_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         'C21 H12 Co1 N13'
_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   geom
_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                   16.2883(10)
_cell_length_b                   16.2883(10)
_cell_length_c                   7.4885(7)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.3300
_cell_measurement_theta_min      5.4530
_cell_volume                     1720.6(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.977
_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  0.0613
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4054
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.385
_diffrn_reflns_theta_min         5.432
_exptl_absorpt_coefficient_mu    4.132
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_description       flake
_exptl_crystal_F_000             512
_refine_diff_density_max         1.428
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         691
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0616
_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^)+(0.1203P)^2^+0.1912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                554
_reflns_number_total             691
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b07770_si_002.cif
_cod_data_source_block           FJU-56a
_cod_original_cell_volume        1720.6(3)
_cod_database_code               4515310
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C4 \\sim C4A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
Co1: within 1.7A with sigma of 0.06 and sigma for terminal atoms of 0.12
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
Uanis(Co1) \\sim Ueq: with sigma of 1 and sigma for terminal atoms of 2
3. Others
 Sof(C3A)=Sof(H3A)=0.5*(1-FVAR(2))
 Sof(C3)=Sof(H3)=0.5*FVAR(2)
 Sof(C4A)=Sof(H4A)=0.5*(1-FVAR(3))
 Sof(C4)=Sof(H4)=0.5*FVAR(3)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C3A(H3A), C4A(H4A)
;
_shelx_res_checksum              68431
_shelx_hkl_checksum              83863
_shelx_fab_checksum              93987
_shelx_shelxl_version_number     2014/7