#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:17:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348236.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_4348236
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                 111.843(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.5780(12)
_cell_length_b                   7.0841(2)
_cell_length_c                   26.8551(15)
_cell_measurement_reflns_used    25996
_cell_measurement_temperature    10(5)
_cell_measurement_theta_max      30.505
_cell_measurement_theta_min      3.011
_cell_volume                     4340.1(4)
_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  0.0503
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25996
_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         30.505
_diffrn_reflns_theta_min         3.011
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.159
_exptl_absorpt_correction_T_max  0.711
_exptl_absorpt_correction_T_min  0.535
_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    2.147
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.1364
_exptl_crystal_size_mid          0.0975
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         1.197
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6617
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0268
_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/[σ²(Fo²)+(0.0067P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0456
_refine_ls_wR_factor_ref         0.0565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4019
_reflns_number_total             6617
_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_LS
_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        4340.2(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4348236
_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 0.36453(2) 0.74902(2) 0.63169(2) 0.00326(4) Uani 1 1 d . . .
Fe2 Fe 0.5000 1.24750(11) 0.7500 0.00324(13) Uani 1 2 d S T P
Fe1 Fe 0.2500 0.2500 0.5000 0.00335(13) Uani 1 2 d S . P
N7 N 0.12244(13) 0.2330(4) 0.56432(12) 0.0067(6) Uani 1 1 d . . .
N12 N 0.55159(15) 1.1641(4) 0.55506(13) 0.0087(7) Uani 1 1 d . . .
C9 C 0.11020(18) 0.2899(5) 0.69622(17) 0.0106(9) Uani 1 1 d . . .
H9 H 0.1320 0.3264 0.7313 0.013 Uiso 1 1 calc R U .
C1 C 0.31332(18) 0.5558(5) 0.58295(17) 0.0056(9) Uani 1 1 d . . .
N8 N 0.04551(15) 0.1729(4) 0.59186(14) 0.0094(7) Uani 1 1 d . . .
C8 C 0.13524(18) 0.2939(5) 0.65768(16) 0.0095(9) Uani 1 1 d . . .
H8 H 0.1736 0.3346 0.6658 0.011 Uiso 1 1 calc R U .
N10 N 0.60918(13) 1.2726(4) 0.73103(13) 0.0068(7) Uani 1 1 d . . .
N3 N 0.44937(15) 1.0549(4) 0.70475(14) 0.0057(7) Uani 1 1 d . . .
C3 C 0.41753(18) 0.9453(5) 0.67842(17) 0.0055(8) Uani 1 1 d . . .
N4 N 0.44868(15) 0.4407(4) 0.70410(14) 0.0052(7) Uani 1 1 d . . .
C17 C 0.61027(18) 1.1896(5) 0.50082(17) 0.0094(8) Uani 1 1 d . . .
H17 H 0.6132 1.1736 0.4675 0.011 Uiso 1 1 calc R U .
N6 N 0.12380(15) 0.2046(4) 0.48295(13) 0.0089(7) Uani 1 1 d . . .
C18 C 0.55946(19) 1.1440(5) 0.50832(17) 0.0102(9) Uani 1 1 d . . .
H18 H 0.5285 1.0960 0.4792 0.012 Uiso 1 1 calc R U .
N1 N 0.28533(15) 0.4456(4) 0.55264(14) 0.0053(7) Uani 1 1 d . . .
C11 C 0.02225(19) 0.1749(5) 0.62987(17) 0.0110(9) Uani 1 1 d . . .
H11 H -0.0165 0.1364 0.6204 0.013 Uiso 1 1 calc R U .
C12 C 0.53763(16) 1.2314(5) 0.65444(15) 0.0065(7) Uani 1 1 d . . .
H12 H 0.5005 1.2121 0.6284 0.008 Uiso 1 1 calc R U .
C10 C 0.05245(16) 0.2308(5) 0.68220(15) 0.0082(8) Uani 1 1 d . . .
H10 H 0.0347 0.2291 0.7073 0.010 Uiso 1 1 calc R U .
C15 C 0.65002(17) 1.2838(5) 0.59206(16) 0.0093(9) Uani 1 1 d . . .
H15 H 0.6804 1.3322 0.6217 0.011 Uiso 1 1 calc R U .
C13 C 0.63092(17) 1.2721(5) 0.69391(15) 0.0082(8) Uani 1 1 d . . .
H13 H 0.6705 1.2861 0.7001 0.010 Uiso 1 1 calc R U .
C5 C 0.17840(15) 0.2564(5) 0.56728(14) 0.0059(7) Uani 1 1 d . . .
H5 H 0.2106 0.2790 0.5986 0.007 Uiso 1 1 calc R U .
C14 C 0.59698(17) 1.2345(5) 0.59517(14) 0.0067(7) Uani 1 1 d . . .
C6 C 0.09066(18) 0.1974(5) 0.51103(17) 0.0102(9) Uani 1 1 d . . .
H6 H 0.0507 0.1715 0.4969 0.012 Uiso 1 1 calc R U .
N2 N 0.28858(15) 1.0601(4) 0.55404(14) 0.0060(7) Uani 1 1 d . . .
N11 N 0.58829(13) 1.2483(5) 0.64482(11) 0.0049(6) Uani 1 1 d . . .
C7 C 0.10077(16) 0.2350(5) 0.60686(15) 0.0062(7) Uani 1 1 d . . .
N5 N 0.18000(12) 0.2422(5) 0.51944(12) 0.0048(6) Uani 1 1 d . . .
C16 C 0.65648(16) 1.2590(6) 0.54340(15) 0.0086(7) Uani 1 1 d . . .
H16 H 0.6916 1.2890 0.5397 0.010 Uiso 1 1 calc R U .
N9 N 0.54963(13) 1.2466(5) 0.70570(11) 0.0043(6) Uani 1 1 d . . .
C4 C 0.41670(18) 0.5506(5) 0.67793(17) 0.0047(8) Uani 1 1 d . U .
C2 C 0.31506(18) 0.9471(5) 0.58344(17) 0.0053(8) Uani 1 1 d . . .
O1 O 0.69271(12) 1.2581(4) 0.83129(11) 0.0083(5) Uani 1 1 d . . .
H1A H 0.6643(18) 1.246(6) 0.8031(17) 0.010 Uiso 1 1 d . U .
H1B H 0.6850(18) 1.263(6) 0.8582(17) 0.010 Uiso 1 1 d . U .
O2 O 0.74217(15) 1.5618(4) 0.79572(14) 0.0118(7) Uani 1 1 d . . .
H2A H 0.724(2) 1.510(6) 0.808(2) 0.014 Uiso 1 1 d . U .
H2B H 0.733(2) 1.665(6) 0.7966(18) 0.014 Uiso 1 1 d . U .
O3 O 0.74058(15) 0.9488(4) 0.79619(14) 0.0103(7) Uani 1 1 d . . .
H3A H 0.744(2) 0.986(6) 0.7720(19) 0.012 Uiso 1 1 d . U .
H3B H 0.731(2) 1.032(6) 0.8072(19) 0.012 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
C1 Pt1 C2 88.45(13) . .
C1 Pt1 C4 91.58(16) . .
C2 Pt1 C4 177.13(17) . .
C1 Pt1 C3 177.60(17) . .
C2 Pt1 C3 90.92(16) . .
C4 Pt1 C3 88.93(14) . .
N3 Fe2 N3 90.58(19) 2_656 .
N3 Fe2 N4 89.11(12) 2_656 2_666
N3 Fe2 N4 179.69(19) . 2_666
N3 Fe2 N4 179.69(19) 2_656 1_565
N3 Fe2 N4 89.11(12) . 1_565
N4 Fe2 N4 91.20(19) 2_666 1_565
N3 Fe2 N9 90.94(14) 2_656 2_656
N3 Fe2 N9 88.82(14) . 2_656
N4 Fe2 N9 91.16(13) 2_666 2_656
N4 Fe2 N9 89.08(13) 1_565 2_656
N3 Fe2 N9 88.82(13) 2_656 .
N3 Fe2 N9 90.94(14) . .
N4 Fe2 N9 89.08(13) 2_666 .
N4 Fe2 N9 91.16(13) 1_565 .
N9 Fe2 N9 179.7(2) 2_656 .
N1 Fe1 N1 180.0 7_556 .
N1 Fe1 N2 89.36(12) 7_556 7_566
N1 Fe1 N2 90.65(12) . 7_566
N1 Fe1 N2 90.64(12) 7_556 1_545
N1 Fe1 N2 89.35(12) . 1_545
N2 Fe1 N2 180.00(18) 7_566 1_545
N1 Fe1 N5 88.56(13) 7_556 .
N1 Fe1 N5 91.43(13) . .
N2 Fe1 N5 89.18(13) 7_566 .
N2 Fe1 N5 90.82(13) 1_545 .
N1 Fe1 N5 91.44(13) 7_556 7_556
N1 Fe1 N5 88.57(13) . 7_556
N2 Fe1 N5 90.82(13) 7_566 7_556
N2 Fe1 N5 89.18(13) 1_545 7_556
N5 Fe1 N5 180.00(18) . 7_556
C5 N7 C6 104.7(3) . .
C5 N7 C7 128.5(3) . .
C6 N7 C7 126.7(3) . .
C14 N12 C18 115.3(4) . .
C8 C9 C10 119.7(4) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N1 C1 Pt1 175.9(4) . .
C7 N8 C11 116.0(4) . .
C7 C8 C9 117.0(4) . .
C7 C8 H8 121.5 . .
C9 C8 H8 121.5 . .
C13 N10 N9 106.6(3) . .
C3 N3 Fe2 177.0(4) . .
N3 C3 Pt1 177.7(4) . .
C4 N4 Fe2 176.9(3) . 1_545
C16 C17 C18 118.6(4) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
C6 N6 N5 105.7(3) . .
N12 C18 C17 124.4(4) . .
N12 C18 H18 117.8 . .
C17 C18 H18 117.8 . .
C1 N1 Fe1 170.6(3) . .
N8 C11 C10 123.8(4) . .
N8 C11 H11 118.1 . .
C10 C11 H11 118.1 . .
N9 C12 N11 109.2(3) . .
N9 C12 H12 125.4 . .
N11 C12 H12 125.4 . .
C11 C10 C9 118.0(4) . .
C11 C10 H10 121.0 . .
C9 C10 H10 121.0 . .
C14 C15 C16 117.8(4) . .
C14 C15 H15 121.1 . .
C16 C15 H15 121.1 . .
N10 C13 N11 111.0(3) . .
N10 C13 H13 124.5 . .
N11 C13 H13 124.5 . .
N5 C5 N7 109.5(3) . .
N5 C5 H5 125.2 . .
N7 C5 H5 125.2 . .
N12 C14 C15 125.0(4) . .
N12 C14 N11 114.3(3) . .
C15 C14 N11 120.7(3) . .
N6 C6 N7 111.1(4) . .
N6 C6 H6 124.4 . .
N7 C6 H6 124.4 . .
C2 N2 Fe1 173.4(4) . 1_565
C13 N11 C12 104.8(3) . .
C13 N11 C14 125.9(3) . .
C12 N11 C14 129.2(3) . .
N8 C7 C8 125.4(4) . .
N8 C7 N7 113.2(3) . .
C8 C7 N7 121.4(3) . .
C5 N5 N6 108.8(3) . .
C5 N5 Fe1 127.4(2) . .
N6 N5 Fe1 123.6(2) . .
C17 C16 C15 118.9(4) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C12 N9 N10 108.3(3) . .
C12 N9 Fe2 133.1(3) . .
N10 N9 Fe2 118.5(2) . .
N4 C4 Pt1 176.9(4) . .
N2 C2 Pt1 176.1(4) . .
H1A O1 H1B 115(4) . .
H2A O2 H2B 103(5) . .
H3A O3 H3B 104(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.986(4) .
Pt1 C2 1.988(4) .
Pt1 C4 1.995(4) .
Pt1 C3 1.997(4) .
Fe2 N3 1.939(3) 2_656
Fe2 N3 1.939(3) .
Fe2 N4 1.956(3) 2_666
Fe2 N4 1.956(3) 1_565
Fe2 N9 1.996(3) 2_656
Fe2 N9 1.996(3) .
Fe1 N1 1.939(3) 7_556
Fe1 N1 1.939(3) .
Fe1 N2 1.947(3) 7_566
Fe1 N2 1.947(3) 1_545
Fe1 N5 1.976(3) .
Fe1 N5 1.976(3) 7_556
N7 C5 1.358(4) .
N7 C6 1.375(5) .
N7 C7 1.429(5) .
N12 C14 1.326(5) .
N12 C18 1.347(5) .
C9 C8 1.387(6) .
C9 C10 1.391(5) .
C9 H9 0.9300 .
C1 N1 1.153(5) .
N8 C7 1.339(5) .
N8 C11 1.343(5) .
C8 C7 1.376(5) .
C8 H8 0.9300 .
N10 C13 1.294(5) .
N10 N9 1.378(4) .
N3 C3 1.142(5) .
N4 C4 1.143(5) .
N4 Fe2 1.956(3) 1_545
C17 C16 1.368(5) .
C17 C18 1.376(6) .
C17 H17 0.9300 .
N6 C6 1.301(5) .
N6 N5 1.390(4) .
C18 H18 0.9300 .
C11 C10 1.381(5) .
C11 H11 0.9300 .
C12 N9 1.301(4) .
C12 N11 1.368(4) .
C12 H12 0.9300 .
C10 H10 0.9300 .
C15 C14 1.382(5) .
C15 C16 1.385(5) .
C15 H15 0.9300 .
C13 N11 1.355(5) .
C13 H13 0.9300 .
C5 N5 1.304(4) .
C5 H5 0.9300 .
C14 N11 1.430(4) .
C6 H6 0.9300 .
N2 C2 1.142(5) .
N2 Fe1 1.947(3) 1_565
C16 H16 0.9300 .
O1 H1A 0.82(4) .
O1 H1B 0.81(4) .
O2 H2A 0.74(5) .
O2 H2B 0.76(4) .
O3 H3A 0.74(4) .
O3 H3B 0.74(4) .
