#------------------------------------------------------------------------------
#$Date: 2020-09-23 04:13:24 +0300 (Wed, 23 Sep 2020) $
#$Revision: 256637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559164.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_1559164
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                 131.584(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.488(3)
_cell_length_b                   7.1993(8)
_cell_length_c                   14.6712(16)
_cell_measurement_reflns_used    6022
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      30.80
_cell_measurement_theta_min      2.53
_cell_volume                     1697.6(4)
_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      186.99
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.969
_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  0.0843
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14692
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.216
_diffrn_reflns_theta_min         2.534
_exptl_absorpt_coefficient_mu    9.109
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1298 before and 0.0847 after correction. The Ratio of minimum to maximum transmission is 0.5507. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.190
_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         12.343
_refine_diff_density_min         -5.083
_refine_diff_density_rms         0.421
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2871
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0737
_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/[σ²(Fo²)+(0.0265P)²+170.7754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1674
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2407
_reflns_number_total             2871
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04246c2.cif
_cod_data_source_block           mo_rt327_5apmdpth2o_187k_0m
_cod_original_cell_volume        1697.6(3)
_cod_original_formula_sum        'C12 H11.60 Fe N10 O0.80 Pt'
_cod_database_code               1559164
_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   0.463
_shelx_estimated_absorpt_t_min   0.291
_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
 H8B-N8
 0.9 with sigma of 0.001
 N8-H8A
 0.9 with sigma of 0.001
 N3-H3B
 0.9 with sigma of 0.001
 N3-H3A
 0.9 with sigma of 0.001
 O1-H1A
 0.9 with sigma of 0.0001
 H1B-O1
 0.9 with sigma of 0.0001
 H8A-O1
 2.18 with sigma of 0.0001
 H8B-H8A
 1.5 with sigma of 0.0001
 H3B-H3A
 1.5 with sigma of 0.001
 H3A-N7_$1
 2.18 with sigma of 0.001
 H1B-H1A
 1.45 with sigma of 0.0001
3. Others
 Fixed Sof: O1(0.4) H1A(0.4) H1B(0.4) H3B(0.5) H8B(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10)
;
_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 0.51405(4) 0.500000 0.76973(6) 0.01907(18) Uani 1 2 d S T P . .
Fe1 Fe 0.500000 1.000000 1.000000 0.0177(6) Uani 1 4 d S T P . .
Fe2 Fe 0.500000 0.000000 0.500000 0.0181(6) Uani 1 4 d S T P . .
O1 O 0.23469(13) 0.1277(4) 0.01888(17) 0.063(9) Uiso 0.4 1 d D . P A -1
H1A H 0.2583(5) 0.0204(4) 0.0598(3) 0.095 Uiso 0.4 1 d D U P B -1
H1B H 0.2262(2) 0.1198(9) -0.04985(17) 0.095 Uiso 0.4 1 d D U P C -1
N1 N 0.3749(11) 1.000000 0.8793(16) 0.031(3) Uani 1 2 d S T P . .
N2 N 0.2529(13) 1.000000 0.851(2) 0.056(5) Uani 1 2 d S T P . .
N3 N 0.1974(8) 1.000000 0.5634(14) 0.050(5) Uani 1 2 d DS T P . .
H3A H 0.2374(8) 1.000000 0.5594(14) 0.076 Uiso 1 2 d DS U P . .
H3B H 0.1501(13) 1.055(7) 0.499(3) 0.076 Uiso 0.5 1 d D U P . .
N4 N 0.5021(7) 0.8083(13) 0.9089(9) 0.026(2) Uani 1 1 d . . . . .
N5 N 0.5213(8) 0.2046(15) 0.6205(11) 0.035(3) Uani 1 1 d . . . . .
N6 N 0.3689(11) 0.000000 0.4179(15) 0.032(3) Uani 1 2 d S T P . .
N7 N 0.2711(10) 0.000000 0.4482(14) 0.051(5) Uani 1 2 d S T P . .
N8 N 0.1665(6) 0.000000 0.1299(7) 0.068(7) Uani 1 2 d DS T P . .
H8A H 0.17270(13) 0.000000 0.0750(2) 0.101 Uiso 1 2 d DS U P . .
H8B H 0.1453(2) 0.1072(8) 0.1307(3) 0.101 Uiso 0.5 1 d D U P . .
C1 C 0.3302(14) 1.000000 0.7628(19) 0.035(4) Uani 1 2 d S T P . .
H1 H 0.357532 1.000000 0.731934 0.042 Uiso 1 2 calc R U P . .
C2 C 0.2408(13) 1.000000 0.6777(18) 0.035(4) Uani 1 2 d S T P . .
C3 C 0.2013(16) 1.000000 0.730(2) 0.041(5) Uani 1 2 d S T P . .
H3 H 0.142635 1.000000 0.680784 0.050 Uiso 1 2 calc R U P . .
C4 C 0.3328(15) 1.000000 0.920(2) 0.040(5) Uani 1 2 d S T P . .
H4 H 0.365118 1.000000 1.005524 0.048 Uiso 1 2 calc R U P . .
C5 C 0.5062(7) 0.6955(15) 0.8570(10) 0.020(2) Uani 1 1 d . . . . .
C6 C 0.5197(8) 0.3100(16) 0.6782(11) 0.024(2) Uani 1 1 d . . . . .
C7 C 0.3075(18) 0.000000 0.303(2) 0.047(6) Uani 1 2 d S T P . .
H7 H 0.320729 0.000000 0.253227 0.056 Uiso 1 2 calc R U P . .
C8 C 0.2265(14) 0.000000 0.246(2) 0.043(5) Uani 1 2 d S T P . .
C9 C 0.2106(14) 0.000000 0.327(2) 0.040(5) Uani 1 2 d S T P . .
H9 H 0.154515 0.000000 0.293130 0.048 Uiso 1 2 calc R U P . .
C10 C 0.3487(14) 0.000000 0.490(2) 0.041(5) Uani 1 2 d S T P . .
H10 H 0.393344 0.000000 0.575363 0.049 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
C5 Pt1 C5 90.4(6) . 6_565 ?
C6 Pt1 C5 91.0(4) . 6_565 ?
C6 Pt1 C5 91.0(4) 6_565 . ?
C6 Pt1 C5 178.2(5) 6_565 6_565 ?
C6 Pt1 C5 178.2(5) . . ?
C6 Pt1 C6 87.6(7) . 6_565 ?
N1 Fe1 N1 180.0 . 5_677 ?
N4 Fe1 N1 88.8(5) 2_657 . ?
N4 Fe1 N1 91.2(5) 5_677 5_677 ?
N4 Fe1 N1 88.8(5) 5_677 . ?
N4 Fe1 N1 91.2(5) 2_657 5_677 ?
N4 Fe1 N1 91.2(5) 6_575 . ?
N4 Fe1 N1 91.2(5) . . ?
N4 Fe1 N1 88.8(5) . 5_677 ?
N4 Fe1 N1 88.8(5) 6_575 5_677 ?
N4 Fe1 N4 180.0 6_575 2_657 ?
N4 Fe1 N4 90.6(5) 6_575 . ?
N4 Fe1 N4 180.0(8) 5_677 . ?
N4 Fe1 N4 90.6(5) 5_677 2_657 ?
N4 Fe1 N4 89.4(5) 2_657 . ?
N4 Fe1 N4 89.4(5) 5_677 6_575 ?
N5 Fe2 N5 180.0(4) . 5_656 ?
N5 Fe2 N5 91.2(6) . 2_656 ?
N5 Fe2 N5 91.2(6) 5_656 6 ?
N5 Fe2 N5 180.0 6 2_656 ?
N5 Fe2 N5 88.8(6) 5_656 2_656 ?
N5 Fe2 N5 88.8(6) . 6 ?
N5 Fe2 N6 93.1(5) . 5_656 ?
N5 Fe2 N6 86.9(5) 6 . ?
N5 Fe2 N6 93.1(5) 5_656 . ?
N5 Fe2 N6 86.9(5) 5_656 5_656 ?
N5 Fe2 N6 93.1(5) 2_656 . ?
N5 Fe2 N6 86.9(5) 2_656 5_656 ?
N5 Fe2 N6 86.9(5) . . ?
N5 Fe2 N6 93.1(5) 6 5_656 ?
N6 Fe2 N6 180.0 . 5_656 ?
H1A O1 H1B 107.328(17) . . ?
C1 N1 Fe1 123.5(15) . . ?
C1 N1 C4 117(2) . . ?
C4 N1 Fe1 119.9(15) . . ?
C4 N2 C3 123(2) . . ?
H3A N3 H3B 112.89(18) . 6_575 ?
H3A N3 H3B 112.88(19) . . ?
H3B N3 H3B 53(8) . 6_575 ?
C2 N3 H3A 101.0(19) . . ?
C2 N3 H3B 136(3) . 6_575 ?
C2 N3 H3B 136(3) . . ?
C5 N4 Fe1 177.6(10) . . ?
C6 N5 Fe2 168.5(12) . . ?
C7 N6 Fe2 123.3(16) . . ?
C7 N6 C10 116(2) . . ?
C10 N6 Fe2 121.2(14) . . ?
C9 N7 C10 115.0(17) . . ?
H8A N8 H8B 112.88(14) . 6 ?
H8A N8 H8B 112.89(14) . . ?
H8B N8 H8B 118.0(14) . 6 ?
C8 N8 H8A 124.8(14) . . ?
C8 N8 H8B 93.2(7) . 6 ?
C8 N8 H8B 93.2(7) . . ?
N1 C1 H1 118.6 . . ?
N1 C1 C2 123(2) . . ?
C2 C1 H1 118.6 . . ?
N3 C2 C1 122(2) . . ?
N3 C2 C3 121.2(19) . . ?
C1 C2 C3 116.5(19) . . ?
N2 C3 C2 116(2) . . ?
N2 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
N1 C4 H4 117.4 . . ?
N2 C4 N1 125(2) . . ?
N2 C4 H4 117.4 . . ?
N4 C5 Pt1 179.3(8) . . ?
N5 C6 Pt1 176.9(11) . . ?
N6 C7 H7 116.2 . . ?
N6 C7 C8 128(2) . . ?
C8 C7 H7 116.2 . . ?
N8 C8 C7 126(2) . . ?
N8 C8 C9 121.0(19) . . ?
C7 C8 C9 113(2) . . ?
N7 C9 C8 123.0(19) . . ?
N7 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
N6 C10 H10 117.2 . . ?
N7 C10 N6 126(2) . . ?
N7 C10 H10 117.2 . . ?
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 C5 1.983(10) . ?
Pt1 C5 1.983(10) 6_565 ?
Pt1 C6 1.976(12) 6_565 ?
Pt1 C6 1.976(12) . ?
Fe1 N1 2.010(17) 5_677 ?
Fe1 N1 2.010(17) . ?
Fe1 N4 1.942(10) 6_575 ?
Fe1 N4 1.942(10) 2_657 ?
Fe1 N4 1.942(10) 5_677 ?
Fe1 N4 1.942(10) . ?
Fe2 N5 2.105(11) 2_656 ?
Fe2 N5 2.105(11) 6 ?
Fe2 N5 2.105(11) 5_656 ?
Fe2 N5 2.105(11) . ?
Fe2 N6 2.210(17) . ?
Fe2 N6 2.210(17) 5_656 ?
O1 H1A 0.90000(13) . ?
O1 H1B 0.90000(15) . ?
N1 C1 1.29(3) . ?
N1 C4 1.37(2) . ?
N2 C3 1.33(3) . ?
N2 C4 1.29(3) . ?
N3 H3A 0.9000(10) . ?
N3 H3B 0.9000(10) . ?
N3 H3B 0.9000(11) 6_575 ?
N3 C2 1.27(2) . ?
N4 C5 1.157(14) . ?
N5 C6 1.155(16) . ?
N6 C7 1.27(3) . ?
N6 C10 1.38(3) . ?
N7 C9 1.33(3) . ?
N7 C10 1.34(2) . ?
N8 H8A 0.9000(10) . ?
N8 H8B 0.9000(10) . ?
N8 H8B 0.9000(10) 6 ?
N8 C8 1.28(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.44(3) . ?
C2 C3 1.48(3) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.34(4) . ?
C8 C9 1.45(3) . ?
C9 H9 0.9500 . ?
C10 H10 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
Fe1 N1 C1 C2 180.000(10) . . . . ?
Fe1 N1 C4 N2 180.000(14) . . . . ?
Fe2 N6 C7 C8 180.000(5) . . . . ?
Fe2 N6 C10 N7 180.000(5) . . . . ?
N1 C1 C2 N3 180.000(8) . . . . ?
N1 C1 C2 C3 0.000(16) . . . . ?
N3 C2 C3 N2 180.000(13) . . . . ?
N6 C7 C8 N8 180.000(7) . . . . ?
N6 C7 C8 C9 0.000(8) . . . . ?
N8 C8 C9 N7 180.000(5) . . . . ?
C1 N1 C4 N2 0.00(2) . . . . ?
C1 C2 C3 N2 0.000(14) . . . . ?
C3 N2 C4 N1 0.00(2) . . . . ?
C4 N1 C1 C2 0.000(15) . . . . ?
C4 N2 C3 C2 0.000(17) . . . . ?
C7 N6 C10 N7 0.000(9) . . . . ?
C7 C8 C9 N7 0.000(6) . . . . ?
C9 N7 C10 N6 0.000(9) . . . . ?
C10 N6 C7 C8 0.000(7) . . . . ?
C10 N7 C9 C8 0.000(8) . . . . ?
