#------------------------------------------------------------------------------
#$Date: 2020-09-23 04:13:24 +0300 (Wed, 23 Sep 2020) $
#$Revision: 256637 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/91/1559157.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_1559157
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         '0.5(C24 H20 Fe2 N20 Pt2)'
_chemical_formula_sum            'C12 H10 Fe N10 Pt'
_chemical_formula_weight         545.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5857(6)
_cell_length_b                   7.3650(4)
_cell_length_c                   15.9543(8)
_cell_measurement_reflns_used    4331
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.55
_cell_volume                     1713.87(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      259.97
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0689
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14384
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.724
_diffrn_reflns_theta_min         2.553
_exptl_absorpt_coefficient_mu    9.016
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0983 before and 0.0636 after correction. The Ratio of minimum to maximum transmission is 0.7218. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         7.441
_refine_diff_density_min         -3.285
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+43.7598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1596
_reflns_number_total             2164
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04246c2.cif
_cod_data_source_block           mo_rt327_5apmdpt_260kdes_0ma
_cod_database_code               1559157
_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   0.466
_shelx_estimated_absorpt_t_min   0.294
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H6A(0.5) H6B(0.5)
3.a Rotating group:
 N8(H8A,H8B), N6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C8(H8), 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+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.45856(4) 0.750000 0.76794(4) 0.0235(2) Uani 1 2 d S T P . .
Fe1 Fe 0.21095(15) 0.250000 0.70499(15) 0.0242(5) Uani 1 2 d S T P . .
N2 N 0.1970(10) 0.250000 0.8418(10) 0.036(4) Uani 1 2 d S T P . .
N1 N 0.2375(10) 0.250000 0.5699(10) 0.036(3) Uani 1 2 d S T P . .
N3 N 0.3136(7) 0.4556(15) 0.7212(7) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.6061(7) 1.0463(14) 0.8032(7) 0.034(2) Uani 1 1 d . . . . .
N7 N 0.0984(17) 0.250000 0.9629(14) 0.074(7) Uani 1 2 d S T P . .
N8 N 0.335(2) 0.250000 1.0342(17) 0.107(11) Uani 1 2 d S T P . .
H8A H 0.358250 0.142840 1.035737 0.129 Uiso 0.5 1 d GR . . . .
H8B H 0.374520 0.325131 1.014577 0.129 Uiso 0.5 1 d GR . . . .
N5 N 0.1813(13) 0.250000 0.4299(12) 0.063(6) Uani 1 2 d S T P . .
N6 N 0.4298(13) 0.250000 0.4269(13) 0.084(9) Uani 1 2 d S T P . .
H6A H 0.465833 0.191369 0.461203 0.101 Uiso 0.5 1 d GR . . . .
H6B H 0.433403 0.197921 0.377793 0.101 Uiso 0.5 1 d GR . . . .
C5 C 0.2664(17) 0.250000 0.8943(14) 0.051(5) Uani 1 2 d S T P . .
H5 H 0.325205 0.250000 0.871749 0.061 Uiso 1 2 calc RS T P . .
C6 C 0.259(2) 0.250000 0.9806(16) 0.066(8) Uani 1 2 d S T P . .
C7 C 0.172(3) 0.250000 1.0129(15) 0.074(9) Uani 1 2 d S T P . .
H7 H 0.163953 0.250000 1.070780 0.089 Uiso 1 2 calc RS T P . .
C8 C 0.1117(18) 0.250000 0.8810(15) 0.058(6) Uani 1 2 d S T P . .
H8 H 0.060003 0.250000 0.846909 0.070 Uiso 1 2 calc RS T P . .
C1 C 0.3219(13) 0.250000 0.5394(12) 0.038(4) Uani 1 2 d S T P . .
H1 H 0.370672 0.250000 0.577030 0.045 Uiso 1 2 calc RS T P . .
C2 C 0.3412(12) 0.250000 0.4560(11) 0.034(4) Uani 1 2 d S T P . .
C3 C 0.2679(16) 0.250000 0.4022(14) 0.057(6) Uani 1 2 d S T P . .
H3 H 0.278653 0.250000 0.344750 0.068 Uiso 1 2 calc RS T P . .
C4 C 0.1708(15) 0.250000 0.5119(13) 0.048(5) Uani 1 2 d S T P . .
H4 H 0.110795 0.250000 0.531764 0.057 Uiso 1 2 calc RS T P . .
C9 C 0.3675(8) 0.5616(15) 0.7377(7) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.5524(7) 0.9400(17) 0.7929(8) 0.029(2) Uani 1 1 d . . . . .
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'
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
C9 Pt1 C9 89.0(7) 7_575 . ?
C9 Pt1 C10 177.3(5) 7_575 7_575 ?
C9 Pt1 C10 91.0(4) 7_575 . ?
C9 Pt1 C10 91.0(4) . 7_575 ?
C9 Pt1 C10 177.3(5) . . ?
C10 Pt1 C10 88.9(6) . 7_575 ?
N1 Fe1 N2 175.1(6) . . ?
N3 Fe1 N2 86.8(4) 7_565 . ?
N3 Fe1 N2 86.8(4) . . ?
N3 Fe1 N1 89.7(4) 7_565 . ?
N3 Fe1 N1 89.7(4) . . ?
N3 Fe1 N3 89.8(6) 7_565 . ?
N3 Fe1 N4 90.6(4) 7_565 6_547 ?
N3 Fe1 N4 90.6(4) . 4_466 ?
N3 Fe1 N4 176.5(4) . 6_547 ?
N3 Fe1 N4 176.5(4) 7_565 4_466 ?
N4 Fe1 N2 89.7(4) 6_547 . ?
N4 Fe1 N2 89.7(4) 4_466 . ?
N4 Fe1 N1 93.8(4) 4_466 . ?
N4 Fe1 N1 93.8(4) 6_547 . ?
N4 Fe1 N4 88.7(6) 6_547 4_466 ?
C5 N2 Fe1 124.3(15) . . ?
C5 N2 C8 113.6(19) . . ?
C8 N2 Fe1 122.0(14) . . ?
C1 N1 Fe1 121.7(12) . . ?
C1 N1 C4 114.9(17) . . ?
C4 N1 Fe1 123.4(14) . . ?
C9 N3 Fe1 173.5(11) . . ?
C10 N4 Fe1 168.0(11) . 6_667 ?
C8 N7 C7 118(2) . . ?
C4 N5 C3 116.0(19) . . ?
N2 C5 C6 125(2) . . ?
C5 C6 N8 123(3) . . ?
C7 C6 N8 120(3) . . ?
C7 C6 C5 117(3) . . ?
N7 C7 C6 121(2) . . ?
N7 C8 N2 125(2) . . ?
N1 C1 C2 123.4(17) . . ?
C1 C2 N6 121.7(18) . . ?
C1 C2 C3 116.9(18) . . ?
C3 C2 N6 121.5(18) . . ?
N5 C3 C2 122(2) . . ?
N5 C4 N1 127(2) . . ?
N3 C9 Pt1 178.4(11) . . ?
N4 C10 Pt1 176.9(12) . . ?
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 C9 1.980(11) 7_575 ?
Pt1 C9 1.980(11) . ?
Pt1 C10 1.997(12) 7_575 ?
Pt1 C10 1.997(12) . ?
Fe1 N2 2.191(17) . ?
Fe1 N1 2.189(16) . ?
Fe1 N3 2.145(10) 7_565 ?
Fe1 N3 2.145(10) . ?
Fe1 N4 2.147(10) 6_547 ?
Fe1 N4 2.147(10) 4_466 ?
N2 C5 1.31(3) . ?
N2 C8 1.39(3) . ?
N1 C1 1.33(2) . ?
N1 C4 1.34(3) . ?
N3 C9 1.139(15) . ?
N4 C10 1.120(15) . ?
N7 C7 1.34(4) . ?
N7 C8 1.32(3) . ?
N8 C6 1.40(3) . ?
N5 C3 1.34(3) . ?
N5 C4 1.32(3) . ?
N6 C2 1.37(2) . ?
C5 C6 1.38(3) . ?
C6 C7 1.37(4) . ?
C1 C2 1.36(2) . ?
C2 C3 1.37(3) . ?
