#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:19:00 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233588 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/91/4349115.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_4349115
loop_
_publ_author_name
'Valverde-Muñoz, Francisco Javier'
'Seredyuk, Maksym'
'Muñoz, M Carmen'
'Znovjyak, Kateryna'
'Fritsky, Igor O.'
'Real, José Antonio'
_publ_section_title
;
 Strong Cooperative Spin Crossover in 2D and 3D
 FeII-M<sup>I,II</sup> Hofmann-Like Coordination Polymers Based
 on 2-Fluoropyrazine.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10654
_journal_page_last               10665
_journal_paper_doi               10.1021/acs.inorgchem.6b01901
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C8 H3 F Fe N6 O0.5 Pt'
_chemical_formula_weight         461.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           10
_space_group_name_Hall           '-P 2y'
_space_group_name_H-M_alt        'P 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 101.494(5)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   7.2782(3)
_cell_length_b                   7.5613(2)
_cell_length_c                   7.4820(4)
_cell_measurement_reflns_used    1421
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      3.57
_cell_volume                     403.50(3)
_computing_cell_refinement       'CrysAlisPro 2015'
_computing_data_collection       'CrysAlisPro 2015'
_computing_data_reduction        'CrysAlisPro 2015'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(1)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'SuperNova Sapphire3'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4484
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.139
_diffrn_reflns_theta_min         3.566
_exptl_absorpt_coefficient_mu    9.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.41q'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.898
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.513
_refine_diff_density_min         -2.508
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0702P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.0993
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1384
_reflns_number_total             1413
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b01901_si_007.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 2/m'
_cod_original_formula_sum        'C8 H3 F Fe N6 O0.50 Pt'
_cod_database_code               4349115
_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_min   0.598
_shelx_estimated_absorpt_t_max   0.832
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'-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
Pt Pt 0.0000 0.0000 0.0000 0.01908(14) Uani 1 4 d S T P
Fe Fe 0.5000 0.5000 0.0000 0.0214(3) Uani 1 4 d S T P
N1 N 0.5046(12) 0.5000 0.2915(12) 0.0370(17) Uani 1 2 d S T P
N2 N 0.2903(7) 0.2994(7) -0.0281(9) 0.0320(11) Uani 1 1 d . . .
C1 C 0.343(2) 0.5000 0.377(2) 0.064(3) Uani 1 2 d S T P
H1 H 0.2266 0.5000 0.2989 0.076 Uiso 1 2 calc R U P
C2 C 0.658(2) 0.5000 0.442(2) 0.067(4) Uani 1 2 d S T P
C3 C 0.1847(7) 0.1876(7) -0.0190(9) 0.0266(11) Uani 1 1 d . . .
F F 0.848(6) 0.5000 0.403(4) 0.138 Uani 0.5 2 d S T P
O O 0.356(7) 0.065(5) 0.455(5) 0.048(11) Uani 0.125 1 d . . P
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C3 Pt C3 88.4(3) 3 4
C3 Pt C3 91.6(3) 3 2
C3 Pt C3 180.0(2) 4 2
C3 Pt C3 180.0 3 .
C3 Pt C3 91.6(3) 4 .
C3 Pt C3 88.4(3) 2 .
N1 Fe N1 180.0 . 3_665
N2 Fe N1 88.1(2) . .
N2 Fe N1 91.9(2) 3_665 .
N2 Fe N1 88.1(2) 4_565 .
N2 Fe N1 91.9(2) 2_655 .
N2 Fe N1 91.9(2) . 3_665
N2 Fe N1 88.1(2) 3_665 3_665
N2 Fe N1 91.9(2) 4_565 3_665
N2 Fe N1 88.1(2) 2_655 3_665
N2 Fe N2 180.0 . 3_665
N2 Fe N2 90.7(3) . 4_565
N2 Fe N2 89.3(3) 3_665 4_565
N2 Fe N2 89.3(3) . 2_655
N2 Fe N2 90.7(3) 3_665 2_655
N2 Fe N2 180.0 4_565 2_655
C2 N1 C1 103.3(11) . .
C2 N1 Fe 130.3(8) . .
C1 N1 Fe 126.4(9) . .
C3 N2 Fe 171.0(6) . .
N2 C3 Pt 178.6(6) . .
C2 C1 N1 127.7(14) 3_666 .
C1 C2 N1 128.9(14) 3_666 .
C1 C2 F 113.0(17) 3_666 .
N1 C2 F 118.0(17) . .
O O O 89.999(9) 4 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt C3 1.978(5) 3
Pt C3 1.978(5) 4
Pt C3 1.978(5) 2
Pt C3 1.978(5) .
Fe N1 2.175(9) .
Fe N1 2.175(9) 3_665
Fe N2 2.133(5) .
Fe N2 2.133(5) 3_665
Fe N2 2.133(5) 4_565
Fe N2 2.133(5) 2_655
N1 C2 1.420(18) .
N1 C1 1.446(18) .
N2 C3 1.154(8) .
C1 C2 1.36(2) 3_666
C2 C1 1.36(2) 3_666
C2 F 1.47(4) .
O O 0.99(8) 4
O O 2.07(10) 2_656
