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_4518760
_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 N2 O38'
_chemical_formula_weight         1785.30
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.729(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4181(12)
_cell_length_b                   15.9230(15)
_cell_length_c                   21.1268(18)
_cell_measurement_reflns_used    3930
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.8587
_cell_measurement_theta_min      2.4314
_cell_volume                     4117.4(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1278
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45237
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.760
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'Incoatec microfocus source'
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1850
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     938
_refine_ls_number_reflns         8142
_refine_ls_number_restraints     2828
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.1145
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1020P)^2^+22.0125P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2815
_refine_ls_wR_factor_ref         0.3235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4415
_reflns_number_total             8142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c05481_si_002.cif
_cod_data_source_block           A-100
_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_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4518760
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.990
_exptl_absorpt_special_details
;
;
_shelx_res_checksum              92636
_shelx_hkl_checksum              64239
_shelx_fab_checksum              55273