Chameleonic layered metal‒organic frameworks with variable charge-ordered states triggered by temperature and guest molecules
Chen, Jian; Sekine, Yoshihiro; Okazawa, Atsushi; Sato, Hiroyasu; Kosaka, Wataru; Miyasaka, Hitoshi; Chemical Science 11 (2020) 3610–3618; doi:10.1039/D0SC00684J

data_1557505
_publ_section_title
;
 Chameleonic layered metal--organic frameworks with variable
 charge-ordered states triggered by temperature and guest molecules
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              3610
_journal_page_last               3618
_journal_paper_doi               10.1039/D0SC00684J
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C42 H56 Cl6 Fe2 N2 O12'
_chemical_formula_sum            'C42 H56 Cl6 Fe2 N2 O12'
_chemical_formula_weight         1105.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2019-12-13 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.818(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.9375(9)
_cell_length_b                   21.2780(15)
_cell_length_c                   12.2835(7)
_cell_measurement_reflns_used    1038
_cell_measurement_temperature    380
_cell_measurement_theta_max      54.49
_cell_measurement_theta_min      4.13
_cell_volume                     2807.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      380
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16374
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.191
_diffrn_reflns_theta_min         4.155
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.213
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.127
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1063P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.2334
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1944
_reflns_number_total             5114
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            d0sc00684j2.cif
_cod_data_source_block           Fe2CA3(NPr4)2-dry-380K
_cod_depositor_comments
;Adding full bibliography for 1557502--1557505.cif.

 Adding full bibliography for 1557502--1557505.cif.
;
_cod_database_code               1557505
_shelx_res_checksum              91101