#------------------------------------------------------------------------------
#$Date: 2020-09-23 04:13:24 +0300 (Wed, 23 Sep 2020) $
#$Revision: 256637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559152.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_1559152
loop_
_publ_author_name
'Turo-Cortés, Rubén'
'Bartual-Murgui, Carlos'
'Castells-Gil, Javier'
'Muñoz, Carmen'
'Martí-Gastaldo, Carlos'
'Real Cabezos, José Antonio A'
_publ_section_title
;
 Reversible guest-induced gate-opening with multiplex spin crossover
 responses in two-dimensional Hofmann Clathrates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC04246C
_journal_year                    2020
_chemical_formula_moiety         'C12 H10 Fe N10 Pt, 0.8(H2 O)'
_chemical_formula_sum            'C12 H11.6 Fe N10 O0.8 Pt'
_chemical_formula_weight         559.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-09
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-09-17 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 131.352(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.078(3)
_cell_length_b                   7.0587(9)
_cell_length_c                   14.488(3)
_cell_measurement_reflns_used    5588
_cell_measurement_temperature    119.83
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.57
_cell_volume                     1618.1(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      119.83
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17861
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.343
_diffrn_reflns_theta_min         2.575
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.556
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.4117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1465 before and 0.0947 after correction. The Ratio of minimum to maximum transmission is 0.5513. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         9.896
_refine_diff_density_min         -7.238
_refine_diff_density_rms         0.529
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3046
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1197P)²+97.5723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1954
_refine_ls_wR_factor_ref         0.2482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2106
_reflns_number_total             3046
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04246c2.cif
_cod_data_source_block           mo_rt327_5apmdpth2o_120k_0ma
_cod_original_formula_sum        'C12 H11.60 Fe N10 O0.80 Pt'
_cod_database_code               1559152
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.448
_shelx_estimated_absorpt_t_min   0.278
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H) groups, All O(H,H) groups
2. Restrained distances
 N8-H8b
 0.9 with sigma of 0.0001
 H3b-N3
 0.9 with sigma of 0.0001
 H3a-N3
 0.9 with sigma of 0.0001
 H8a-N8
 0.9 with sigma of 0.0001
 H8b-O1
 2.2 with sigma of 0.0001
 H3a-H3b
 1.7 with sigma of 0.0001
 H8a-H8b
 1.5 with sigma of 0.0001
 H3b_$1-N7_$2
 2.2 with sigma of 0.0001
 O1-H1b
 0.9 with sigma of 0.0001
 N2_$3-H1a
 2.2 with sigma of 0.0001
 H1a-H1b
 1.45 with sigma of 0.0001
 O1-H1a
 0.9 with sigma of 0.0001
3. Others
 Fixed Sof: O1(0.4) H1a(0.4) H1b(0.4) H8a(0.5) H3a(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C10(H10), C1(H1), C3(H3), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.48413(4) 0.500000 0.23587(6) 0.0242(2) Uani 1 2 d S T P . .
Fe2 Fe 0.500000 1.000000 0.500000 0.0219(7) Uani 1 4 d S T P . .
Fe1 Fe 0.500000 0.000000 0.000000 0.0222(7) Uani 1 4 d S T P . .
O1 O 0.23857(13) 1.1632(3) 0.01456(16) 0.057(9) Uani 0.4 1 d D . P A -1
H1A H 0.23814(15) 1.1912(5) -0.04646(14) 0.085 Uiso 0.4 1 d D U P B -1
H1B H 0.2547(3) 1.2685(4) 0.0604(2) 0.085 Uiso 0.4 1 d D U P C -1
N6 N 0.3787(11) 1.000000 0.4188(13) 0.030(3) Uani 1 2 d S T P . .
N7 N 0.27329(17) 1.000000 0.4390(2) 0.046(5) Uani 1 2 d S T P . .
N8 N 0.16888(15) 1.000000 0.12021(17) 0.054(5) Uani 1 2 d DS T P . .
H8A H 0.14231(15) 1.1053(3) 0.1143(2) 0.081 Uiso 0.5 1 d D U P . .
H8B H 0.17834(11) 1.000000 0.06804(15) 0.081 Uiso 1 2 d DS U P . .
N5 N 0.4826(7) 0.8063(14) 0.3902(9) 0.0238(19) Uani 1 1 d . . . . .
N4 N 0.4958(7) 0.1934(14) 0.0912(9) 0.0222(18) Uani 1 1 d . . . . .
N1 N 0.6237(12) 0.000000 0.1209(17) 0.033(4) Uani 1 2 d S T P . .
N2 N 0.7550(3) 0.000000 0.1596(3) 0.052(6) Uani 1 2 d S T P . .
N3 N 0.80480(11) 0.000000 0.4501(3) 0.052(6) Uani 1 2 d DS T P . .
H3A H 0.85920(12) 0.0366(11) 0.4988(4) 0.078 Uiso 0.5 1 d D U P . .
H3B H 0.76027(10) 0.000000 0.44589(19) 0.078 Uiso 1 2 d DS U P . .
C7 C 0.3170(14) 1.000000 0.298(2) 0.036(4) Uani 1 2 d S T P . .
H7 H 0.330275 1.000000 0.246935 0.043 Uiso 1 2 calc R U P . .
C8 C 0.2316(12) 1.000000 0.2441(19) 0.032(4) Uani 1 2 d S T P . .
C9 C 0.2148(13) 1.000000 0.322(2) 0.036(4) Uani 1 2 d S T P . .
H9 H 0.157574 1.000000 0.286444 0.043 Uiso 1 2 calc R U P . .
C10 C 0.3520(14) 1.000000 0.482(2) 0.037(4) Uani 1 2 d S T P . .
H10 H 0.395452 1.000000 0.568932 0.045 Uiso 1 2 calc R U P . .
C6 C 0.4800(8) 0.6970(15) 0.3297(11) 0.022(2) Uani 1 1 d . . . . .
C5 C 0.4916(7) 0.3022(16) 0.1459(10) 0.021(2) Uani 1 1 d . . . . .
C1 C 0.6707(14) 0.000000 0.2437(17) 0.033(4) Uani 1 2 d S T P . .
H1 H 0.642376 0.000000 0.274312 0.040 Uiso 1 2 calc R U P . .
C2 C 0.7611(12) 0.000000 0.3303(19) 0.032(4) Uani 1 2 d S T P . .
C3 C 0.7994(15) 0.000000 0.279(2) 0.037(4) Uani 1 2 d S T P . .
H3 H 0.859352 0.000000 0.333204 0.044 Uiso 1 2 calc R U P . .
C4 C 0.6705(15) 0.000000 0.086(2) 0.043(5) Uani 1 2 d S T P . .
H4 H 0.639591 0.000000 -0.000272 0.051 Uiso 1 2 calc R U P . .
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
_geom_angle_publ_flag
C6 Pt1 C6 88.9(6) 6_565 . ?
C6 Pt1 C5 90.9(5) 6_565 . ?
C6 Pt1 C5 178.4(5) . . ?
C6 Pt1 C5 178.4(5) 6_565 6_565 ?
C6 Pt1 C5 90.9(5) . 6_565 ?
C5 Pt1 C5 89.3(6) . 6_565 ?
N6 Fe2 N6 180.0(9) . 5_676 ?
N5 Fe2 N6 87.6(5) 2_656 . ?
N5 Fe2 N6 92.4(5) 5_676 5_676 ?
N5 Fe2 N6 87.6(5) 5_676 . ?
N5 Fe2 N6 92.4(5) 2_656 5_676 ?
N5 Fe2 N6 92.4(5) 6_575 . ?
N5 Fe2 N6 92.4(5) . . ?
N5 Fe2 N6 87.6(5) . 5_676 ?
N5 Fe2 N6 87.6(5) 6_575 5_676 ?
N5 Fe2 N5 180.0 6_575 2_656 ?
N5 Fe2 N5 89.7(6) 6_575 . ?
N5 Fe2 N5 180.0 5_676 . ?
N5 Fe2 N5 89.7(6) 5_676 2_656 ?
N5 Fe2 N5 90.3(6) 2_656 . ?
N5 Fe2 N5 90.3(6) 5_676 6_575 ?
N4 Fe1 N4 90.7(6) 5_655 6 ?
N4 Fe1 N4 180.0 5_655 . ?
N4 Fe1 N4 180.0(6) 6 2_655 ?
N4 Fe1 N4 90.7(6) 2_655 . ?
N4 Fe1 N4 89.3(6) 6 . ?
N4 Fe1 N4 89.3(6) 5_655 2_655 ?
N4 Fe1 N1 91.4(5) 5_655 5_655 ?
N4 Fe1 N1 88.6(5) 2_655 . ?
N4 Fe1 N1 91.4(5) 6 . ?
N4 Fe1 N1 88.6(5) 6 5_655 ?
N4 Fe1 N1 91.4(5) . . ?
N4 Fe1 N1 88.6(5) . 5_655 ?
N4 Fe1 N1 88.6(5) 5_655 . ?
N4 Fe1 N1 91.4(5) 2_655 5_655 ?
N1 Fe1 N1 180.0 . 5_655 ?
H1A O1 H1B 107.33(2) . . ?
C7 N6 Fe2 122.7(15) . . ?
C7 N6 C10 114.1(19) . . ?
C10 N6 Fe2 123.2(13) . . ?
C9 N7 C10 115.4(13) . . ?
H8A N8 H8A 111.4(4) . 6_575 ?
H8A N8 H8B 112.885(19) . . ?
H8B N8 H8A 112.887(19) . 6_575 ?
C8 N8 H8A 97.3(5) . . ?
C8 N8 H8A 97.3(5) . 6_575 ?
C8 N8 H8B 123.3(9) . . ?
C6 N5 Fe2 173.2(11) . . ?
C5 N4 Fe1 177.1(10) . . ?
C1 N1 Fe1 124.3(14) . . ?
C1 N1 C4 114(2) . . ?
C4 N1 Fe1 121.7(16) . . ?
C3 N2 C4 117.6(15) . . ?
H3A N3 H3A 33.3(10) . 6 ?
H3A N3 H3B 141.62(4) . . ?
H3B N3 H3A 141.63(4) . 6 ?
C2 N3 H3A 116.8(8) . . ?
C2 N3 H3A 116.8(8) . 6 ?
C2 N3 H3B 97.0(9) . . ?
N6 C7 H7 119.5 . . ?
N6 C7 C8 121(2) . . ?
C8 C7 H7 119.5 . . ?
N8 C8 C7 120.4(18) . . ?
N8 C8 C9 121.8(17) . . ?
C9 C8 C7 117.8(19) . . ?
N7 C9 C8 122.7(18) . . ?
N7 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N6 C10 H10 115.5 . . ?
N7 C10 N6 129.1(18) . . ?
N7 C10 H10 115.5 . . ?
N5 C6 Pt1 175.7(12) . . ?
N4 C5 Pt1 177.4(10) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(19) . . ?
C2 C1 H1 118.4 . . ?
N3 C2 C1 121.3(17) . . ?
N3 C2 C3 123.0(17) . . ?
C3 C2 C1 115.7(18) . . ?
N2 C3 C2 122(2) . . ?
N2 C3 H3 118.8 . . ?
C2 C3 H3 118.8 . . ?
N1 C4 H4 116.5 . . ?
N2 C4 N1 127(2) . . ?
N2 C4 H4 116.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 C6 1.986(11) 6_565 ?
Pt1 C6 1.986(11) . ?
Pt1 C5 1.986(12) 6_565 ?
Pt1 C5 1.986(12) . ?
Fe2 N6 1.986(19) . ?
Fe2 N6 1.986(19) 5_676 ?
Fe2 N5 1.939(10) 6_575 ?
Fe2 N5 1.939(10) 2_656 ?
Fe2 N5 1.939(10) 5_676 ?
Fe2 N5 1.939(10) . ?
Fe1 N4 1.942(9) 5_655 ?
Fe1 N4 1.942(9) 2_655 ?
Fe1 N4 1.942(9) 6 ?
Fe1 N4 1.942(9) . ?
Fe1 N1 1.96(2) . ?
Fe1 N1 1.96(2) 5_655 ?
O1 H1A 0.9000(2) . ?
O1 H1B 0.90000(14) . ?
N6 C7 1.32(3) . ?
N6 C10 1.35(3) . ?
N7 C9 1.28(2) . ?
N7 C10 1.33(2) . ?
N8 H8A 0.90000(14) . ?
N8 H8A 0.90001(13) 6_575 ?
N8 H8B 0.9000(2) . ?
N8 C8 1.35(2) . ?
N5 C6 1.143(15) . ?
N4 C5 1.148(16) . ?
N1 C1 1.35(3) . ?
N1 C4 1.38(3) . ?
N2 C3 1.32(2) . ?
N2 C4 1.34(2) . ?
N3 H3A 0.90000(17) . ?
N3 H3A 0.90000(18) 6 ?
N3 H3B 0.90000(16) . ?
N3 C2 1.32(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.41(3) . ?
C8 C9 1.38(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C1 H1 0.9500 . ?
C1 C2 1.43(3) . ?
C2 C3 1.41(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe2 N6 C7 C8 180.000(4) . . . . ?
Fe2 N6 C10 N7 180.000(4) . . . . ?
Fe1 N1 C1 C2 180.000(4) . . . . ?
Fe1 N1 C4 N2 180.000(1) . . . . ?
N6 C7 C8 N8 180.000(6) . . . . ?
N6 C7 C8 C9 0.000(7) . . . . ?
N8 C8 C9 N7 180.000(2) . . . . ?
N1 C1 C2 N3 180.000(2) . . . . ?
N1 C1 C2 C3 0.000(6) . . . . ?
N3 C2 C3 N2 180.000(6) . . . . ?
C7 N6 C10 N7 0.000(8) . . . . ?
C7 C8 C9 N7 0.000(4) . . . . ?
C9 N7 C10 N6 0.000(9) . . . . ?
C10 N6 C7 C8 0.000(6) . . . . ?
C10 N7 C9 C8 0.000(5) . . . . ?
C1 N1 C4 N2 0.000(3) . . . . ?
C1 C2 C3 N2 0.000(6) . . . . ?
C3 N2 C4 N1 0.000(2) . . . . ?
C4 N1 C1 C2 0.000(4) . . . . ?
C4 N2 C3 C2 0.000(5) . . . . ?
