#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:37:49 +0200 (lun 05 de jul de 2021) $
#$Revision: 267173 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/75/7707512.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_7707512
loop_
_publ_author_name
'Brachňaková, Barbora'
'Moncoľ, Ján'
'Pavlik, Ján'
'Šalitroš, Ivan'
'Bonhommeau, Sébastien'
'Valverde-Muñoz, Francisco Javier'
'Salmon, Lionel'
'Molnár, Gábor'
'Routaboul, Lucie'
'Bousseksou, Azzedine'
_publ_section_title
;
 Spin crossover metal-organic frameworks with inserted photoactive guests:
 on the quest to control the spin state by photoisomerization.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8877
_journal_page_last               8888
_journal_paper_doi               10.1039/d1dt01057c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C16 H8 Fe N6 Pt, C12 H10 N2'
_chemical_formula_sum            'C28 H18 Fe N8 Pt'
_chemical_formula_weight         717.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-10-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-11-05 deposited with the CCDC.	2021-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                79.253(3)
_cell_angle_beta                 76.780(3)
_cell_angle_gamma                89.413(3)
_cell_formula_units_Z            1
_cell_length_a                   6.8681(2)
_cell_length_b                   7.3161(2)
_cell_length_c                   13.4430(5)
_cell_measurement_reflns_used    25268
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      71.94
_cell_measurement_theta_min      3.44
_cell_volume                     645.67(4)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11677
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.895
_diffrn_reflns_theta_min         3.439
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    14.762
_exptl_absorpt_correction_T_max  0.5898
_exptl_absorpt_correction_T_min  0.0443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       block
_exptl_crystal_F_000             346
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.993
_refine_diff_density_min         -2.266
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0493
_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)+(0.1036P)²+1.1896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2456
_reflns_number_total             2462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01057c2.cif
_cod_data_source_block           1@100K
_cod_depositor_comments
'Adding full bibliography for 7707511--7707512.cif.'
_cod_database_code               7707512
_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   0.526
_shelx_estimated_absorpt_t_min   0.176
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.000000 0.500000 0.500000 0.02211(17) Uani 1 2 d S . P . .
Fe1 Fe 0.500000 1.000000 0.500000 0.0209(3) Uani 1 2 d S . P . .
N1 N 0.3145(9) 0.8200(8) 0.4820(4) 0.0246(12) Uani 1 1 d . . . . .
N2 N 0.6732(9) 0.7987(8) 0.5300(4) 0.0266(12) Uani 1 1 d . . . . .
N3 N 0.3508(8) 0.9677(7) 0.6495(4) 0.0232(11) Uani 1 1 d . . . . .
C1 C 0.1996(10) 0.7001(10) 0.4864(5) 0.0237(13) Uani 1 1 d . . . . .
C2 C 0.7881(10) 0.6827(9) 0.5249(5) 0.0236(13) Uani 1 1 d . . . . .
C3 C 0.1527(11) 0.9843(10) 0.6749(5) 0.0293(14) Uani 1 1 d . . . . .
H3 H 0.081068 0.993573 0.621560 0.035 Uiso 1 1 calc R U . . .
C4 C 0.0461(12) 0.9886(11) 0.7760(6) 0.0331(15) Uani 1 1 d . . . . .
H4 H -0.094807 1.001431 0.790933 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1506(12) 0.9736(11) 0.8550(5) 0.0330(16) Uani 1 1 d . . . . .
C6 C 0.3546(12) 0.9447(11) 0.8300(5) 0.0320(15) Uani 1 1 d . . . . .
H6 H 0.428330 0.926887 0.882634 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4502(11) 0.9420(10) 0.7271(5) 0.0277(14) Uani 1 1 d . . . . .
H7 H 0.589730 0.921542 0.710738 0.033 Uiso 1 1 calc R U . . .
C8 C 0.0465(12) 0.9895(11) 0.9586(6) 0.0340(15) Uani 1 1 d . . . . .
N4 N -0.0004(10) 0.4974(10) 0.9543(5) 0.0360(14) Uani 1 1 d . . . . .
C9 C 0.1899(13) 0.4577(11) 0.8932(6) 0.0375(17) Uani 1 1 d . . . . .
C10 C 0.2036(14) 0.4768(11) 0.7859(6) 0.0385(17) Uani 1 1 d . . . . .
H10 H 0.090619 0.509976 0.757669 0.046 Uiso 1 1 calc R U . . .
C11 C 0.3872(13) 0.4460(11) 0.7215(6) 0.0396(18) Uani 1 1 d . . . . .
H11 H 0.399008 0.460948 0.648643 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5521(14) 0.3940(12) 0.7621(7) 0.0424(19) Uani 1 1 d . . . . .
H12 H 0.676269 0.374130 0.717658 0.051 Uiso 1 1 calc R U . . .
C13 C 0.5328(13) 0.3712(12) 0.8697(7) 0.0405(18) Uani 1 1 d . . . . .
H13 H 0.644947 0.334787 0.898137 0.049 Uiso 1 1 calc R U . . .
C14 C 0.3533(13) 0.4007(12) 0.9353(6) 0.0395(18) Uani 1 1 d . . . . .
H14 H 0.341359 0.382421 1.008291 0.047 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -4.5932 6.9264 '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
C1 Pt1 C1 180.0 . 2_566 ?
C1 Pt1 C2 88.4(3) . 1_455 ?
C1 Pt1 C2 91.6(3) . 2_666 ?
C1 Pt1 C2 88.4(3) 2_566 2_666 ?
C1 Pt1 C2 91.6(3) 2_566 1_455 ?
C2 Pt1 C2 180.0 2_666 1_455 ?
N1 Fe1 N1 180.0 . 2_676 ?
N1 Fe1 N3 88.0(2) 2_676 2_676 ?
N1 Fe1 N3 92.0(2) . 2_676 ?
N1 Fe1 N3 88.0(2) . . ?
N1 Fe1 N3 92.0(2) 2_676 . ?
N2 Fe1 N1 91.8(3) . 2_676 ?
N2 Fe1 N1 88.2(3) 2_676 2_676 ?
N2 Fe1 N1 88.2(3) . . ?
N2 Fe1 N1 91.8(3) 2_676 . ?
N2 Fe1 N2 180.0(2) . 2_676 ?
N2 Fe1 N3 92.4(2) 2_676 2_676 ?
N2 Fe1 N3 87.6(2) 2_676 . ?
N2 Fe1 N3 87.6(2) . 2_676 ?
N2 Fe1 N3 92.4(2) . . ?
N3 Fe1 N3 180.0 2_676 . ?
C1 N1 Fe1 170.1(5) . . ?
C2 N2 Fe1 165.2(5) . . ?
C3 N3 Fe1 120.9(5) . . ?
C3 N3 C7 118.1(6) . . ?
C7 N3 Fe1 120.8(4) . . ?
N1 C1 Pt1 177.4(6) . . ?
N2 C2 Pt1 173.4(5) . 1_655 ?
N3 C3 H3 118.5 . . ?
N3 C3 C4 123.0(7) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C8 119.9(7) . . ?
C6 C5 C4 118.3(6) . . ?
C6 C5 C8 121.8(7) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
N3 C7 C6 122.2(7) . . ?
N3 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C8 C8 C5 175.9(12) 2_577 . ?
N4 N4 C9 113.8(9) 2_567 . ?
C10 C9 N4 115.8(8) . . ?
C14 C9 N4 123.6(7) . . ?
C14 C9 C10 120.6(8) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(8) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(8) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(8) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.1(9) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 H14 120.3 . . ?
C13 C14 C9 119.4(8) . . ?
C13 C14 H14 120.3 . . ?
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 C1 1.970(7) . ?
Pt1 C1 1.970(7) 2_566 ?
Pt1 C2 1.980(7) 1_455 ?
Pt1 C2 1.980(7) 2_666 ?
Fe1 N1 1.926(6) . ?
Fe1 N1 1.926(6) 2_676 ?
Fe1 N2 1.926(6) 2_676 ?
Fe1 N2 1.926(6) . ?
Fe1 N3 2.008(5) 2_676 ?
Fe1 N3 2.008(5) . ?
N1 C1 1.170(10) . ?
N2 C2 1.154(10) . ?
N3 C3 1.335(10) . ?
N3 C7 1.356(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(11) . ?
C5 C6 1.387(12) . ?
C5 C8 1.439(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.392(9) . ?
C7 H7 0.9500 . ?
C8 C8 1.186(16) 2_577 ?
N4 N4 1.239(13) 2_567 ?
N4 C9 1.434(11) . ?
C9 C10 1.404(11) . ?
C9 C14 1.395(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(12) . ?
C14 H14 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 N3 C3 C4 -170.9(6) . . . . ?
Fe1 N3 C7 C6 171.0(5) . . . . ?
N3 C3 C4 C5 -0.5(12) . . . . ?
C3 N3 C7 C6 -4.2(10) . . . . ?
C3 C4 C5 C6 -3.5(11) . . . . ?
C3 C4 C5 C8 176.0(7) . . . . ?
C4 C5 C6 C7 3.6(11) . . . . ?
C5 C6 C7 N3 0.3(11) . . . . ?
C7 N3 C3 C4 4.3(10) . . . . ?
C8 C5 C6 C7 -176.0(7) . . . . ?
N4 N4 C9 C10 -171.2(8) 2_567 . . . ?
N4 N4 C9 C14 9.8(13) 2_567 . . . ?
N4 C9 C10 C11 178.0(7) . . . . ?
N4 C9 C14 C13 -178.0(8) . . . . ?
C9 C10 C11 C12 1.3(12) . . . . ?
C10 C9 C14 C13 2.9(12) . . . . ?
C10 C11 C12 C13 0.4(12) . . . . ?
C11 C12 C13 C14 -0.4(13) . . . . ?
C12 C13 C14 C9 -1.2(13) . . . . ?
C14 C9 C10 C11 -2.9(12) . . . . ?
