Spin crossover in iron(II) Hofmann clathrates analogues with 1,2,3-triazole.
Kuzevanova, Iryna S.; Kucheriv, Olesia I.; Hiiuk, Volodymyr M.; Naumova, Dina D.; Shova, Sergiu; Shylin, Sergii I.; Kotsyubynsky, Volodymyr O.; Rotaru, Aurelian; Fritsky, Igor O.; Gural'skiy, Il'ya A.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 9250–9258; doi:10.1039/d1dt01544c

data_7707592
_publ_section_title
;
 Spin crossover in iron(II) Hofmann clathrates analogues with
 1,2,3-triazole.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9250
_journal_page_last               9258
_journal_paper_doi               10.1039/d1dt01544c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '0.5(C16 H12 Fe2 N20 Pt2)'
_chemical_formula_sum            'C8 H6 Fe N10 Pt'
_chemical_formula_weight         493.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           74
_space_group_name_Hall           '-I 2b 2'
_space_group_name_H-M_alt        'I m m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-12 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3717(6)
_cell_length_b                   7.4268(3)
_cell_length_c                   13.1817(13)
_cell_measurement_reflns_used    902
_cell_measurement_temperature    255.00(10)
_cell_measurement_theta_max      27.8490
_cell_measurement_theta_min      2.8270
_cell_volume                     1406.96(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      255.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -88.00 -62.00   1.00   15.00    --  -15.76-178.00 -90.00   26
  2  \w    -67.00  54.00   1.00   15.00    --  -15.76   0.00 120.00  121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0314918000
_diffrn_orient_matrix_UB_12      -0.0019655000
_diffrn_orient_matrix_UB_13      0.0414723000
_diffrn_orient_matrix_UB_21      0.0038839000
_diffrn_orient_matrix_UB_22      0.0947187000
_diffrn_orient_matrix_UB_23      0.0050368000
_diffrn_orient_matrix_UB_31      -0.0378136000
_diffrn_orient_matrix_UB_32      0.0115376000
_diffrn_orient_matrix_UB_33      -0.0339572000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2112
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.245
_diffrn_reflns_theta_min         2.096
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense colourless'
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.618
_refine_diff_density_min         -2.035
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         940
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0351
_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/[\s^2^(Fo^2^)+(0.0383P)^2^+8.8549P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                832
_reflns_number_total             940
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt01544c2.cif
_cod_data_source_block           shi_4447_ilgu
_cod_depositor_comments
'Adding full bibliography for 7707591--7707592.cif.'
_cod_database_code               7707592
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         Fe1Pt1C8N10H6
_shelx_estimated_absorpt_t_max   0.474
_shelx_estimated_absorpt_t_min   0.218
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: H1A(0.25) H1B(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 N3(H1A), N4(H1B), C3(H3), C2(H2)
;
_olex2_date_sample_data_collection 2019-10-10
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.426
_oxdiff_exptl_absorpt_empirical_full_min 0.773