Spin crossover in 2D iron(ii) phthalazine cyanometallic complexes.
Hiiuk, Volodymyr M.; Shova, Sergiu; Rotaru, Aurelian; Golub, Alexander A.; Fritsky, Igor O.; Gural'skiy, Il'ya A.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 5302–5311; doi:10.1039/d0dt00783h

data_7703847
_publ_section_title
;
 Spin crossover in 2D iron(ii) phthalazine cyanometallic complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5302
_journal_page_last               5311
_journal_paper_doi               10.1039/d0dt00783h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C20 H12 Fe N8 Pt'
_chemical_formula_sum            'C20 H12 Fe N8 Pt'
_chemical_formula_weight         615.32
_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             2019-10-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-02 deposited with the CCDC.	2020-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                71.020(7)
_cell_angle_beta                 75.175(6)
_cell_angle_gamma                89.950(6)
_cell_formula_units_Z            1
_cell_length_a                   7.1262(5)
_cell_length_b                   7.1724(5)
_cell_length_c                   10.1727(8)
_cell_measurement_reflns_used    1851
_cell_measurement_temperature    200.00(14)
_cell_measurement_theta_max      26.9160
_cell_measurement_theta_min      2.1950
_cell_volume                     473.38(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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      200.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -22.00  22.00   1.00   15.00    --  -15.52 -99.00 150.00   44
  2  \w    -46.00  -4.00   1.00   15.00    --   17.94 -57.00-180.00   42
  3  \w    -48.00   0.00   1.00   15.00    --   17.94 -77.00 -30.00   48
  4  \w     18.00  44.00   1.00   15.00    --   17.94 -77.00 -30.00   26
  5  \w      6.00  57.00   1.00   15.00    --   17.94 -99.00 -30.00   51
  6  \w    -37.00  34.00   1.00   15.00    --   17.94 -57.00-150.00   71
  7  \w     -9.00  85.00   1.00   15.00    --   17.94  77.00  90.00   94
;
_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      -0.0210283000
_diffrn_orient_matrix_UB_12      -0.0378071000
_diffrn_orient_matrix_UB_13      0.0763772000
_diffrn_orient_matrix_UB_21      -0.0867001000
_diffrn_orient_matrix_UB_22      0.0490006000
_diffrn_orient_matrix_UB_23      0.0055362000
_diffrn_orient_matrix_UB_31      -0.0522367000
_diffrn_orient_matrix_UB_32      -0.0848272000
_diffrn_orient_matrix_UB_33      0.0010298000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3227
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         2.199
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.172
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense red'
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.545
_refine_diff_density_min         -1.721
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0319P)^2^+0.5109P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1647
_reflns_number_total             1662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00783h2.cif
_cod_data_source_block           shi_4438_ilgu
_cod_depositor_comments
'Adding full bibliography for 7703844--7703847.cif.'
_cod_original_cell_volume        473.38(6)
_cod_database_code               7703847
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C20N8H12Pt1Fe1
_chemical_oxdiff_usercomment     HV238
_shelx_estimated_absorpt_t_max   0.854
_shelx_estimated_absorpt_t_min   0.495
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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), C7(H7), C6(H6), C10(H10), C5(H5), C8(H8)
;
_olex2_date_sample_data_collection 2019-10-08
_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 1.164
_oxdiff_exptl_absorpt_empirical_full_min 0.888