Macrocycle-Based Metal-Organic Frameworks with NO<sub>2</sub>-Driven On/Off Switch of Conductivity.
Ma, Yun-Xiang; Gao, Bin; Li, Yongxin; Wei, Wei; Zhao, Yanli; Ma, Jian-Fang; ACS applied materials & interfaces 13 (2021) 27066–27073; doi:10.1021/acsami.1c05481

data_4518761
_publ_section_title
;
 Macrocycle-Based Metal-Organic Frameworks with NO<sub>2</sub>-Driven
 On/Off Switch of Conductivity.
;
_journal_issue                   23
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              27066
_journal_page_last               27073
_journal_paper_doi               10.1021/acsami.1c05481
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C78 H82 Co2 N14 O58'
_chemical_formula_weight         1845.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           'APEX3 v2018.7-2'
_cell_angle_alpha                90
_cell_angle_beta                 93.982(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5759(6)
_cell_length_b                   15.8171(7)
_cell_length_c                   21.3319(10)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      31.25
_cell_measurement_theta_min      2.42
_cell_volume                     4233.0(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc., 2019)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc., 2019)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2019)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            168858
_diffrn_reflns_theta_full        33.78
_diffrn_reflns_theta_max         33.78
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.830
_refine_diff_density_min         -1.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     756
_refine_ls_number_reflns         17295
_refine_ls_number_restraints     917
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1287P)^2^+4.8079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2510
_reflns_number_gt                10311
_reflns_number_total             17295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c05481_si_003.cif
_cod_data_source_block           A-NO2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518759--4518761.cif.
;
_cod_database_code               4518761
_shelx_res_checksum              89819
_shelx_hkl_checksum              5905