#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:17:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348234.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4348234
loop_
_publ_author_name
'Milin, Eric'
'Patinec, Véronique'
'Triki, Smail'
'Bendeif, El-Eulmi'
'Pillet, Sébastien'
'Marchivie, Mathieu'
'Chastanet, Guillaume'
'Boukheddaden, Kamel'
_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/[σ²(Fo²)+(0.0279P)²+23.1012P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 0.35785(2) 0.74902(6) 0.62887(2) 0.00667(7) Uani 1 1 d . . .
Fe2 Fe 0.5000 1.2468(3) 0.7500 0.0067(2) Uani 1 2 d S T P
Fe1 Fe 0.2500 0.2500 0.5000 0.0067(2) Uani 1 2 d S . P
N7 N 0.1220(2) 0.2338(10) 0.5631(2) 0.0098(12) Uani 1 1 d . . .
N12 N 0.5537(3) 1.1623(8) 0.5516(3) 0.0079(12) Uani 1 1 d . . .
C9 C 0.1088(3) 0.2945(10) 0.6938(3) 0.0139(18) Uani 1 1 d . . .
H9 H 0.1296 0.3363 0.7280 0.017 Uiso 1 1 calc R U .
C1 C 0.3073(4) 0.5552(11) 0.5813(4) 0.0076(18) Uani 1 1 d . . .
N8 N 0.0467(3) 0.1655(9) 0.5916(3) 0.0121(13) Uani 1 1 d . . .
C8 C 0.1335(3) 0.2980(9) 0.6551(3) 0.0096(15) Uani 1 1 d . . .
H8 H 0.1708 0.3439 0.6624 0.011 Uiso 1 1 calc R U .
N10 N 0.6126(2) 1.2779(8) 0.7259(2) 0.0085(12) Uani 1 1 d . U .
N3 N 0.4433(3) 1.0405(9) 0.7008(3) 0.0069(15) Uani 1 1 d . U .
C3 C 0.4102(4) 0.9368(11) 0.6748(4) 0.0080(19) Uani 1 1 d . . .
N4 N 0.4431(3) 0.4504(10) 0.7012(3) 0.0126(17) Uani 1 1 d . . .
C17 C 0.6094(3) 1.1856(10) 0.4960(3) 0.0102(15) Uani 1 1 d . . .
H17 H 0.6118 1.1659 0.4628 0.012 Uiso 1 1 calc R U .
N6 N 0.1238(2) 0.2051(8) 0.4823(3) 0.0106(14) Uani 1 1 d . . .
C18 C 0.5595(3) 1.1411(10) 0.5042(3) 0.0091(14) Uani 1 1 d . . .
H18 H 0.5283 1.0942 0.4760 0.011 Uiso 1 1 calc R U .
N1 N 0.2829(3) 0.4421(9) 0.5526(3) 0.0105(16) Uani 1 1 d . . .
C11 C 0.0231(3) 0.1648(10) 0.6290(3) 0.0107(15) Uani 1 1 d . . .
H11 H -0.0146 0.1205 0.6201 0.013 Uiso 1 1 calc R U .
C12 C 0.5422(3) 1.2271(13) 0.6505(3) 0.0146(18) Uani 1 1 d . . .
H12 H 0.5055 1.2057 0.6250 0.018 Uiso 1 1 calc R U .
C10 C 0.0523(3) 0.2273(10) 0.6804(3) 0.0097(14) Uani 1 1 d . U .
H10 H 0.0346 0.2246 0.7054 0.012 Uiso 1 1 calc R U .
C15 C 0.6519(3) 1.2837(8) 0.5859(3) 0.0080(16) Uani 1 1 d . . .
H15 H 0.6824 1.3323 0.6145 0.010 Uiso 1 1 calc R U .
C13 C 0.6340(3) 1.2811(11) 0.6880(3) 0.0126(18) Uani 1 1 d . . .
H13 H 0.6728 1.3039 0.6934 0.015 Uiso 1 1 calc R U .
C5 C 0.1777(2) 0.2586(12) 0.5657(3) 0.0075(11) Uani 1 1 d . U .
H5 H 0.2093 0.2844 0.5964 0.009 Uiso 1 1 calc R U .
C14 C 0.5993(3) 1.2313(11) 0.5905(3) 0.0083(14) Uani 1 1 d . . .
C6 C 0.0908(3) 0.1981(10) 0.5103(3) 0.0106(16) Uani 1 1 d . . .
H6 H 0.0512 0.1723 0.4965 0.013 Uiso 1 1 calc R U .
N2 N 0.2865(3) 1.0625(9) 0.5524(3) 0.0058(14) Uani 1 1 d . U .
N11 N 0.5923(2) 1.2470(11) 0.6402(2) 0.0089(10) Uani 1 1 d . . .
C7 C 0.1003(3) 0.2303(11) 0.6054(3) 0.0076(13) Uani 1 1 d . U .
N5 N 0.1796(2) 0.2407(11) 0.5189(2) 0.0107(11) Uani 1 1 d . . .
C16 C 0.6562(3) 1.2597(12) 0.5366(3) 0.0102(12) Uani 1 1 d . U .
H16 H 0.6899 1.2927 0.5311 0.012 Uiso 1 1 calc R U .
N9 N 0.5535(2) 1.2426(11) 0.7009(2) 0.0112(11) Uani 1 1 d . . .
C4 C 0.4109(4) 0.5557(11) 0.6745(4) 0.0075(18) Uani 1 1 d . . .
C2 C 0.3102(4) 0.9458(11) 0.5824(4) 0.0085(18) Uani 1 1 d . U .
O1 O 0.6925(2) 1.2609(11) 0.8286(2) 0.0121(10) Uani 1 1 d . . .
H1A H 0.660(3) 1.259(14) 0.804(3) 0.015 Uiso 1 1 d . U .
H1B H 0.685(3) 1.261(15) 0.852(4) 0.015 Uiso 1 1 d . U .
O2 O 0.7446(3) 1.5616(9) 0.7971(3) 0.0164(16) Uani 1 1 d . . .
H2A H 0.730(4) 1.504(13) 0.817(4) 0.020 Uiso 1 1 d . U .
H2B H 0.734(4) 1.642(14) 0.796(4) 0.020 Uiso 1 1 d . U .
O3 O 0.7377(3) 0.9443(9) 0.7946(3) 0.0125(14) Uani 1 1 d . . .
H3A H 0.753(4) 0.970(12) 0.774(4) 0.015 Uiso 1 1 d . U .
H3B H 0.727(4) 1.044(12) 0.800(4) 0.015 Uiso 1 1 d . U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 Pt1 C2 90.2(3) . .
C3 Pt1 C1 177.7(3) . .
C2 Pt1 C1 90.6(2) . .
C3 Pt1 C4 87.9(2) . .
C2 Pt1 C4 175.9(3) . .
C1 Pt1 C4 91.1(3) . .
N4 Fe2 N4 92.4(4) 2_666 1_565
N4 Fe2 N3 179.5(3) 2_666 .
N4 Fe2 N3 88.0(2) 1_565 .
N4 Fe2 N3 88.0(2) 2_666 2_656
N4 Fe2 N3 179.5(3) 1_565 2_656
N3 Fe2 N3 91.7(4) . 2_656
N4 Fe2 N9 88.7(3) 2_666 .
N4 Fe2 N9 92.4(3) 1_565 .
N3 Fe2 N9 90.9(3) . .
N3 Fe2 N9 88.0(3) 2_656 .
N4 Fe2 N9 92.4(3) 2_666 2_656
N4 Fe2 N9 88.7(3) 1_565 2_656
N3 Fe2 N9 88.0(3) . 2_656
N3 Fe2 N9 90.9(3) 2_656 2_656
N9 Fe2 N9 178.4(4) . 2_656
N2 Fe1 N2 180.0(4) 7_566 1_545
N2 Fe1 N1 89.5(2) 7_566 .
N2 Fe1 N1 90.5(2) 1_545 .
N2 Fe1 N1 90.5(2) 7_566 7_556
N2 Fe1 N1 89.5(2) 1_545 7_556
N1 Fe1 N1 180.0 . 7_556
N2 Fe1 N5 89.7(3) 7_566 .
N2 Fe1 N5 90.3(3) 1_545 .
N1 Fe1 N5 90.5(3) . .
N1 Fe1 N5 89.5(3) 7_556 .
N2 Fe1 N5 90.3(3) 7_566 7_556
N2 Fe1 N5 89.7(3) 1_545 7_556
N1 Fe1 N5 89.5(3) . 7_556
N1 Fe1 N5 90.5(3) 7_556 7_556
N5 Fe1 N5 180.0 . 7_556
C5 N7 C6 104.6(6) . .
C5 N7 C7 128.8(6) . .
C6 N7 C7 126.4(6) . .
C14 N12 C18 116.1(6) . .
C8 C9 C10 118.9(7) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N1 C1 Pt1 173.3(8) . .
C7 N8 C11 117.0(7) . .
C7 C8 C9 117.2(7) . .
C7 C8 H8 121.4 . .
C9 C8 H8 121.4 . .
C13 N10 N9 106.0(6) . .
C3 N3 Fe2 175.6(7) . .
N3 C3 Pt1 175.8(7) . .
C4 N4 Fe2 177.6(7) . 1_545
C18 C17 C16 120.2(7) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C6 N6 N5 105.2(6) . .
N12 C18 C17 122.9(7) . .
N12 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
C1 N1 Fe1 172.2(7) . .
N8 C11 C10 123.0(7) . .
N8 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
N9 C12 N11 110.0(6) . .
N9 C12 H12 125.0 . .
N11 C12 H12 125.0 . .
C11 C10 C9 118.6(7) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
C16 C15 C14 116.8(7) . .
C16 C15 H15 121.6 . .
C14 C15 H15 121.6 . .
N10 C13 N11 111.0(6) . .
N10 C13 H13 124.5 . .
N11 C13 H13 124.5 . .
N5 C5 N7 109.6(6) . .
N5 C5 H5 125.2 . .
N7 C5 H5 125.2 . .
N12 C14 C15 125.4(7) . .
N12 C14 N11 114.6(6) . .
C15 C14 N11 120.0(6) . .
N6 C6 N7 111.3(6) . .
N6 C6 H6 124.4 . .
N7 C6 H6 124.4 . .
C2 N2 Fe1 176.2(7) . 1_565
C13 N11 C12 104.8(6) . .
C13 N11 C14 127.3(6) . .
C12 N11 C14 128.0(6) . .
N8 C7 C8 125.3(6) . .
N8 C7 N7 114.1(6) . .
C8 C7 N7 120.5(6) . .
C5 N5 N6 109.3(5) . .
C5 N5 Fe1 126.8(4) . .
N6 N5 Fe1 123.8(4) . .
C17 C16 C15 118.5(6) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C12 N9 N10 108.2(5) . .
C12 N9 Fe2 134.0(5) . .
N10 N9 Fe2 117.6(4) . .
N4 C4 Pt1 177.1(7) . .
N2 C2 Pt1 172.8(8) . .
H1A O1 H1B 105(8) . .
H2A O2 H2B 102(10) . .
H3A O3 H3B 101(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C3 1.974(9) .
Pt1 C2 1.981(9) .
Pt1 C1 2.005(9) .
Pt1 C4 2.006(9) .
Fe2 N4 2.132(8) 2_666
Fe2 N4 2.132(8) 1_565
Fe2 N3 2.146(7) .
Fe2 N3 2.147(7) 2_656
Fe2 N9 2.191(5) .
Fe2 N9 2.191(5) 2_656
Fe1 N2 1.933(7) 7_566
Fe1 N2 1.933(7) 1_545
Fe1 N1 1.944(8) .
Fe1 N1 1.944(8) 7_556
Fe1 N5 1.984(5) .
Fe1 N5 1.984(5) 7_556
N7 C5 1.363(7) .
N7 C6 1.377(9) .
N7 C7 1.433(8) .
N12 C14 1.329(9) .
N12 C18 1.350(10) .
C9 C8 1.391(10) .
C9 C10 1.397(10) .
C9 H9 0.9300 .
C1 N1 1.138(11) .
N8 C7 1.324(8) .
N8 C11 1.343(10) .
C8 C7 1.385(10) .
C8 H8 0.9300 .
N10 C13 1.314(9) .
N10 N9 1.391(7) .
N3 C3 1.145(11) .
N4 C4 1.148(11) .
N4 Fe2 2.132(8) 1_545
C17 C18 1.370(10) .
C17 C16 1.381(10) .
C17 H17 0.9300 .
N6 C6 1.301(9) .
N6 N5 1.398(8) .
C18 H18 0.9300 .
C11 C10 1.388(10) .
C11 H11 0.9300 .
C12 N9 1.293(9) .
C12 N11 1.372(8) .
C12 H12 0.9300 .
C10 H10 0.9300 .
C15 C16 1.387(10) .
C15 C14 1.402(9) .
C15 H15 0.9300 .
C13 N11 1.350(9) .
C13 H13 0.9300 .
C5 N5 1.292(8) .
C5 H5 0.9300 .
C14 N11 1.423(9) .
C6 H6 0.9300 .
N2 C2 1.170(11) .
N2 Fe1 1.933(7) 1_565
C16 H16 0.9300 .
O1 H1A 0.84(8) .
O1 H1B 0.71(9) .
O2 H2A 0.85(10) .
O2 H2B 0.63(10) .
O3 H3A 0.80(9) .
O3 H3B 0.80(9) .
