#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:18:23 +0300 (Tue, 05 May 2020) $
#$Revision: 251616 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703845.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_7703845
loop_
_publ_author_name
'Hiiuk, Volodymyr M.'
'Shova, Sergiu'
'Rotaru, Aurelian'
'Golub, Alexander A.'
'Fritsky, Igor O.'
'Gural'skiy, Il'ya A.'
_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             2019-11-12
_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                72.230(11)
_cell_angle_beta                 70.501(11)
_cell_angle_gamma                89.988(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2754(8)
_cell_length_b                   7.4315(9)
_cell_length_c                   10.3903(14)
_cell_measurement_reflns_used    1713
_cell_measurement_temperature    260(1)
_cell_measurement_theta_max      26.2960
_cell_measurement_theta_min      2.1870
_cell_volume                     501.04(12)
_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      260(1)
_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 0.847
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  23.00   1.00   20.00    --  -15.44 -99.00  90.00   47
  2  ω    -77.00 -38.00   1.00   20.00    --  -15.44 178.00  30.00   39
  3  ω     11.00  56.00   1.00   20.00    --   17.94 -99.00-120.00   45
  4  ω     32.00  57.00   1.00   20.00    --   17.94 -99.00 -30.00   25
  5  ω     61.00  91.00   1.00   20.00    --   17.94-178.00 120.00   30
  6  ω    -50.00  81.00   1.00   20.00    --   17.94   0.00 -60.00  131
  7  ω     22.00  87.00   1.00   20.00    --   17.94  38.00 -30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0266876000
_diffrn_orient_matrix_UB_12      -0.0280840000
_diffrn_orient_matrix_UB_13      0.0760887000
_diffrn_orient_matrix_UB_21      -0.0852680000
_diffrn_orient_matrix_UB_22      0.0476751000
_diffrn_orient_matrix_UB_23      0.0046075000
_diffrn_orient_matrix_UB_31      -0.0534101000
_diffrn_orient_matrix_UB_32      -0.0843466000
_diffrn_orient_matrix_UB_33      0.0069013000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3951
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.206
_diffrn_reflns_theta_min         2.198
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91548
_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 yellow'
_exptl_crystal_density_diffrn    2.039
_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         4.919
_refine_diff_density_min         -1.797
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0546
_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)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2262
_reflns_number_total             2300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00783h2.cif
_cod_data_source_block           shi_4439_ilgu
_cod_depositor_comments
'Adding full bibliography for 7703844--7703847.cif.'
_cod_original_cell_volume        501.04(11)
_cod_database_code               7703845
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C8N2H8Pt1Fe1
_chemical_oxdiff_usercomment     HV238
_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   0.861
_shelx_estimated_absorpt_t_min   0.512
_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:
 C10(H10), C8(H8), C5(H5), C7(H7), C3(H3), C6(H6)
;
_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 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.861
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 0.500000 0.000000 1.000000 0.02067(15) Uani 1 2 d S T P . .
Fe1 Fe 1.000000 0.500000 1.000000 0.0207(4) Uani 1 2 d S T P . .
C9 C 0.8657(13) 0.7213(12) 0.5934(10) 0.033(2) Uani 1 1 d . . . . .
N2 N 0.2098(10) 0.3032(10) 0.9586(9) 0.0320(18) Uani 1 1 d . . . . .
C1 C 0.6658(12) 0.1810(11) 1.0334(10) 0.0248(18) Uani 1 1 d . . . . .
C10 C 0.8573(13) 0.6428(12) 0.7372(10) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.735467 0.623356 0.810075 0.038 Uiso 1 1 calc R . . . .
C4 C 1.0481(13) 0.7390(13) 0.4873(10) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.7050(15) 0.7825(14) 0.5493(13) 0.044(3) Uani 1 1 d . . . . .
H8 H 0.580236 0.766827 0.618119 0.053 Uiso 1 1 calc R . . . .
N4 N 1.1894(11) 0.6100(11) 0.6714(9) 0.0383(19) Uani 1 1 d . . . . .
N1 N 0.7668(10) 0.2867(9) 1.0477(8) 0.0285(16) Uani 1 1 d . . . . .
N3 N 1.0080(11) 0.5960(10) 0.7745(8) 0.0311(17) Uani 1 1 d . . . . .
C5 C 1.0729(17) 0.8183(15) 0.3415(12) 0.052(3) Uani 1 1 d . . . . .
H5 H 1.195665 0.829373 0.271343 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7329(18) 0.8648(16) 0.4054(14) 0.056(3) Uani 1 1 d . . . . .
H7 H 0.628494 0.910556 0.377404 0.067 Uiso 1 1 calc R . . . .
C3 C 1.2022(15) 0.6763(15) 0.5377(12) 0.043(2) Uani 1 1 d . . . . .
H3 H 1.324629 0.683310 0.468270 0.052 Uiso 1 1 calc R . . . .
C2 C 0.3176(12) 0.1967(11) 0.9675(10) 0.0255(18) Uani 1 1 d . . . . .
C6 C 0.9166(17) 0.8795(14) 0.3021(12) 0.050(3) Uani 1 1 d . . . . .
H6 H 0.933656 0.931760 0.204773 0.060 Uiso 1 1 calc R . . . .
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
C1 Pt1 C1 180.0 . 2_657 ?
C1 Pt1 C2 90.4(3) . . ?
C1 Pt1 C2 89.6(3) 2_657 . ?
C1 Pt1 C2 89.6(3) . 2_657 ?
C1 Pt1 C2 90.4(3) 2_657 2_657 ?
C2 Pt1 C2 180.0 . 2_657 ?
N2 Fe1 N2 180.0 2_667 1_655 ?
N2 Fe1 N3 92.4(3) 1_655 . ?
N2 Fe1 N3 87.6(3) 1_655 2_767 ?
N2 Fe1 N3 87.6(3) 2_667 . ?
N2 Fe1 N3 92.4(3) 2_667 2_767 ?
N1 Fe1 N2 90.0(3) . 1_655 ?
N1 Fe1 N2 90.0(3) 2_767 1_655 ?
N1 Fe1 N2 90.0(3) . 2_667 ?
N1 Fe1 N2 90.0(3) 2_767 2_667 ?
N1 Fe1 N1 180.0 2_767 . ?
N1 Fe1 N3 87.8(3) 2_767 2_767 ?
N1 Fe1 N3 87.8(3) . . ?
N1 Fe1 N3 92.2(3) . 2_767 ?
N1 Fe1 N3 92.2(3) 2_767 . ?
N3 Fe1 N3 180.0 2_767 . ?
C10 C9 C8 125.6(9) . . ?
C4 C9 C10 116.3(8) . . ?
C4 C9 C8 118.1(9) . . ?
C2 N2 Fe1 164.3(8) . 1_455 ?
N1 C1 Pt1 177.5(8) . . ?
N3 C10 C9 124.2(9) . . ?
C9 C4 C5 120.8(9) . . ?
C9 C4 C3 115.5(9) . . ?
C5 C4 C3 123.7(10) . . ?
C7 C8 C9 120.3(11) . . ?
C3 N4 N3 117.1(8) . . ?
C1 N1 Fe1 161.1(7) . . ?
C10 N3 Fe1 124.2(7) . . ?
C10 N3 N4 120.4(8) . . ?
N4 N3 Fe1 115.3(5) . . ?
C6 C5 C4 119.9(11) . . ?
C8 C7 C6 120.0(10) . . ?
N4 C3 C4 126.2(10) . . ?
N2 C2 Pt1 175.6(9) . . ?
C5 C6 C7 120.7(10) . . ?
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 1.988(8) . ?
Pt1 C1 1.988(8) 2_657 ?
Pt1 C2 2.002(8) . ?
Pt1 C2 2.002(8) 2_657 ?
Fe1 N2 2.144(7) 1_655 ?
Fe1 N2 2.144(7) 2_667 ?
Fe1 N1 2.144(6) . ?
Fe1 N1 2.144(6) 2_767 ?
Fe1 N3 2.212(8) 2_767 ?
Fe1 N3 2.212(8) . ?
C9 C10 1.408(12) . ?
C9 C4 1.389(13) . ?
C9 C8 1.419(12) . ?
N2 C2 1.120(10) . ?
C1 N1 1.151(10) . ?
C10 N3 1.294(11) . ?
C4 C5 1.395(14) . ?
C4 C3 1.411(14) . ?
C8 C7 1.375(15) . ?
N4 N3 1.374(10) . ?
N4 C3 1.295(13) . ?
C5 C6 1.366(15) . ?
C7 C6 1.386(16) . ?
