Guest-selective and reversible magnetic phase switching in a pseudo-pillared-layer porous magnet.
Yoshino, Haruka; Tomokage, Narumi; Mishima, Akio; Le Ouay, Benjamin; Ohtani, Ryo; Kosaka, Wataru; Miyasaka, Hitoshi; Ohba, Masaaki; Chemical communications (Cambridge, England) 57 (2021) 5211–5214; doi:10.1039/d1cc01526e

data_7128194
_publ_section_title
;
 Guest-selective and reversible magnetic phase switching in a
 pseudo-pillared-layer porous magnet.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5211
_journal_page_last               5214
_journal_paper_doi               10.1039/d1cc01526e
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C22 H45 Fe N14 Ni2, C7 H3 O4 S, 7(O)'
_chemical_formula_sum            'C29 H48 Fe N14 Ni2 O11 S'
_chemical_formula_weight         974.14
_chemical_name_systematic        FeNi_AQDS_H2O_100K
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-14
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-15 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4640(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2047(15)
_cell_length_b                   21.812(2)
_cell_length_c                   14.6944(15)
_cell_measurement_reflns_used    9213
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.39
_cell_measurement_theta_min      2.19
_cell_volume                     4552.7(8)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            41876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.418
_diffrn_reflns_theta_max         24.418
_diffrn_reflns_theta_min         1.671
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.051
_refine_diff_density_max         2.305
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0677P)^2^+9.5428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1317
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5986
_reflns_number_total             7505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc01526e2.cif
_cod_data_source_block           feni_aqds_h2o_100k
_cod_depositor_comments          'Adding full bibliography for 7128194.cif.'
_cod_database_code               7128194
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.870
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H10A(0.5) H10B(0.5) H14A(0.5) H14B(0.5) C12A(0.5) H12E(0.5)
 H12F(0.5) C13A(0.5) H13F(0.5) H13G(0.5) H13H(0.5) C14A(0.5) H14F(0.5)
 H14G(0.5) H14H(0.5) C20A(0.5) H20A(0.5) C21B(0.5) H21D(0.5) H21E(0.5)
 H21F(0.5) C22B(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C12B(0.5) H12C(0.5)
 H12D(0.5) C13B(0.5) H13C(0.5) H13D(0.5) H13E(0.5) C14B(0.5) H14C(0.5)
 H14D(0.5) H14E(0.5) C20B(0.5) H20B(0.5) C21A(0.5) H21B(0.5) H21A(0.5)
 H21C(0.5) C22A(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N7(H7A,H7B), N10(H10A,H10B), N11(H11A,H11B), N12(H12A,H12B), N14(H14A,H14B),
 C7(H7C,H7D), C15(H15A,H15B), C12A(H12E,H12F), C12B(H12C,H12D)
3.b Aromatic/amide H refined with riding coordinates:
 C20A(H20A), C20B(H20B), C24(H24), C25(H25), C26(H26)
3.c Idealised Me refined as rotating group:
 C9(H9C,H9D,H9E), C10(H10C,H10D,H10E), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C13A(H13F,H13G,H13H), C14A(H14F,H14G,H14H), C21B(H21D,H21E,H21F),
 C22B(H22A,H22B,H22C), C13B(H13C,H13D,H13E), C14B(H14C,H14D,H14E), C21A(H21B,
 H21A,H21C), C22A(H22D,H22E,H22F)
;
_shelx_res_checksum              46979
_shelx_hkl_checksum              6490
_olex2_submission_special_instructions 'No special instructions were received'