A fluorinated 2D magnetic coordination polymer.
López-Cabrelles, Javier; Mañas-Valero, Samuel; Vitórica-Yrezábal, Iñigo J; Bereciartua, Pablo J.; Coronado, Eugenio; Mínguez Espallargas, Guillermo; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1861–1865; doi:10.1039/d1dt03734j

data_7709211
_publ_section_title
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 A fluorinated 2D magnetic coordination polymer.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1861
_journal_page_last               1865
_journal_paper_doi               10.1039/d1dt03734j
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         '0.5(C28 H16 F4 Fe2 N8)'
_chemical_formula_sum            'C14 H8 F2 Fe N4'
_chemical_formula_weight         326.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-10-26 deposited with the CCDC.	2022-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.498(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2727(5)
_cell_length_b                   8.2567(4)
_cell_length_c                   19.3526(14)
_cell_measurement_reflns_used    7235
_cell_measurement_temperature    100.00(14)
_cell_measurement_theta_max      26.5260
_cell_measurement_theta_min      3.4690
_cell_volume                     1310.58(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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      100.00(14)
_diffrn_detector                 'CCD plate'
_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    -48.00  82.00   1.00   20.00    --   -7.30  76.00  90.00  130
  2  \w    -39.00  33.00   1.00   20.00    --   -7.30 -76.00 -60.00   72
  3  \w    -96.00  32.00   1.00   20.00    --   -7.30 -38.00  90.00  128
  4  \w    -48.00  31.00   1.00   20.00    --   -7.30  76.00-150.00   79
  5  \w     44.00  82.00   1.00   20.00    --   -7.30  76.00-150.00   38
  6  \w    -48.00  31.00   1.00   20.00    --   -7.30  76.00 150.00   79
  7  \w     48.00  82.00   1.00   20.00    --   -7.30  76.00 150.00   34
  8  \w    -48.00  33.00   1.00   20.00    --   -7.30  76.00 -90.00   81
  9  \w     44.00  82.00   1.00   20.00    --   -7.30  76.00 -90.00   38
 10  \w    -47.00  63.00   1.00   20.00    --   -7.30  38.00  60.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0827045000
_diffrn_orient_matrix_UB_12      -0.0250792000
_diffrn_orient_matrix_UB_13      0.0042425000
_diffrn_orient_matrix_UB_21      -0.0068520000
_diffrn_orient_matrix_UB_22      -0.0190862000
_diffrn_orient_matrix_UB_23      -0.0359978000
_diffrn_orient_matrix_UB_31      0.0242988000
_diffrn_orient_matrix_UB_32      0.0798780000
_diffrn_orient_matrix_UB_33      -0.0073666000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13800
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         2.123
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.534
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         1350
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0585
_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^)+(0.0558P)^2^+11.5144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1307
_reflns_number_total             1350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03734j2.cif
_cod_data_source_block           rivy6
_cod_depositor_comments          'Adding full bibliography for 7709211.cif.'
_cod_database_code               7709211
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         FeN4F2C20H20
_diffrn_oxdiff_ac3_digest_frames
;
01fdf04fde615f421bcda037efac789bc1007895ef1
;
_diffrn_oxdiff_ac3_digest_hkl
;
01fd5a98b85f47d546654ac369435b9caf4138
;
_reflns_odcompleteness_completeness 99.86
_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. Uiso/Uaniso restraints and constraints
F1 \\sim F3 \\sim F4 \\sim F2: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(F3) = Uanis(F4)
3. Rigid body (RIGU) restrains
 F1, F2, C7, C6, C5, C4, C9, C8, N1, C2, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F3, F4, C14, C13, C12, C11, C16, C15, C10, N1, N3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(H13)=Sof(F4)=0.5*(1-FVAR(2))
 Sof(H14)=Sof(F3)=0.5*FVAR(2)
 Sof(H7)=Sof(F1)=0.5*(1-FVAR(3))
 Sof(H6)=Sof(F2)=0.5*FVAR(3)
 Fixed Sof: C13(0.5) C14(0.5) C11(0.5) C2(0.5) H2(0.5) C10(0.5) H10(0.5)
 C16(0.5) C5(0.5) H5(0.5) C4(0.5) C9(0.5) C8(0.5) H8(0.5) C7(0.5) C6(0.5)
 C15(0.5) H15(0.5) C12(0.5) H12(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C2(H2), C10(H10), C5(H5), C8(H8), C7(H7), C6(H6),
 C15(H15), C12(H12)
5.b Fitted hexagon refined as free rotating group:
 C5(C4,C9,C8,C7,C6)
;
_shelx_res_checksum              33314
_shelx_hkl_checksum              33506
_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 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.812