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_4348234
_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_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 111.429(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.7216(15)
_cell_length_b                   7.2484(3)
_cell_length_c                   27.060(2)
_cell_measurement_reflns_used    28489
_cell_measurement_temperature    10(5)
_cell_measurement_theta_max      30.508
_cell_measurement_theta_min      2.946
_cell_volume                     4513.7(5)
_computing_cell_refinement       'CRYSALIS Oxford Diffraction (2004)'
_computing_data_collection       'CRYSALIS Oxford Diffraction (2004)'
_computing_data_reduction        'CRYSALIS Oxford Diffraction (2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      10(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            28489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.946
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.884
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
Absorption correction were performed using CRYSALIS Oxford Diffraction (2004)
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1295
_exptl_crystal_size_min          0.0611
_refine_diff_density_max         2.678
_refine_diff_density_min         -2.922
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6909
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0569
_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^)+(0.0279P)^2^+23.1012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4038
_reflns_number_total             6909
_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_IP2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4513.8(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348234
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              75292
_shelx_hkl_checksum              92645