Guest Induced Hysteretic Tristability in 3D Pillared Hofmann-type Microporous Metal-Organic Framework
Polyzou, Christina D.; Lalioti, Nikolia; Psycharis, Vassilis; Tangoulis, Vassilis; New J. Chem. 41 (2017) 12384–12387; doi:10.1039/C7NJ02398G

data_7056616
_publ_section_title
;
 Guest Induced Hysteretic Tristability in 3D Pillared Hofmann-type
 Microporous Metal-Organic Framework
;
_journal_issue                   21
_journal_name_full               'New J. Chem.'
_journal_page_first              12384
_journal_page_last               12387
_journal_paper_doi               10.1039/C7NJ02398G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C12 H10.4 Fe N8 O1.2 Pd'
_chemical_formula_weight         448.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-04-06 deposited with the CCDC.
2017-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.8800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.28000(10)
_cell_length_b                   7.47000(10)
_cell_length_c                   7.43870(10)
_cell_measurement_reflns_used    4370
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      143.32
_cell_measurement_theta_min      16.23
_cell_volume                     402.400(9)
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       '\q scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.948
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4498
_diffrn_reflns_point_group_measured_fraction_full 0.948
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.978
_diffrn_reflns_theta_min         8.112
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    16.410
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_description       parallepiped
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.024
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         747
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0442P)^2^+1.6923P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                723
_reflns_number_total             747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02398g2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_original_formula_sum        'C12 H10.40 Fe N8 O1.20 Pd'
_cod_database_code               7056616
_shelx_estimated_absorpt_t_min   0.243
_shelx_estimated_absorpt_t_max   0.694
_shelxl_version_number           2014/6
_shelx_res_checksum              8175