Elastic Frustration Triggering Photoinduced Hidden Hysteresis and Multistability in a Two-Dimensional Photoswitchable Hofmann-Like Spin-Crossover Metal-Organic Framework.
Milin, Eric; Patinec, Véronique; Triki, Smail; Bendeif, El-Eulmi; Pillet, Sébastien; Marchivie, Mathieu; Chastanet, Guillaume; Boukheddaden, Kamel; Inorganic chemistry 55 (2016) 11652–11661; doi:10.1021/acs.inorgchem.6b01081

data_4348233
_publ_section_title
;
 Elastic Frustration Triggering Photoinduced Hidden Hysteresis and
 Multistability in a Two-Dimensional Photoswitchable Hofmann-Like
 Spin-Crossover Metal-Organic Framework.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11652
_journal_page_last               11661
_journal_paper_doi               10.1021/acs.inorgchem.6b01081
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C18 H12 Fe N12 Pt, 3(H2 O)'
_chemical_formula_sum            'C18 H18 Fe N12 O3 Pt'
_chemical_formula_weight         701.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-10-24
_audit_creation_method
;
Olex2 1.2
(compiled Sep 16 2015 11:44:03 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-10-24 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 111.487(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.795(6)
_cell_length_b                   7.247(2)
_cell_length_c                   27.105(6)
_cell_measurement_reflns_used    9759
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.514
_cell_measurement_theta_min      2.968
_cell_volume                     4532(2)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            78436
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.946
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.857
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0798 before and 0.0357 after correction.
The Ratio of minimum to maximum transmission is 0.7841.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_description       plate
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.743
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5210
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0271
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0200P)^2^+22.7380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4150
_reflns_number_total             5210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01081_si_002.cif
_cod_data_source_block           Fe(trz-py)2(Pt(CN)4_120K
_cod_database_code               4348233
_shelxl_version_number           2013-4
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1-H1A = O1-H1B = O2-H2A = O2-H2B = O3-H3A = O3-H3B
 0.87 with sigma of 0.02
 H1A-H1B = H2A-H2B = H3A-H3B
 1.42 with sigma of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C17(H17), C18(H18), C11(H11), C12(H12), C10(H10), C15(H15),
 C13(H13), C5(H5), C6(H6), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'