#------------------------------------------------------------------------------
#$Date: 2015-09-06 01:57:36 +0300 (Sun, 06 Sep 2015) $
#$Revision: 154639 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/42/4124200.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_4124200
loop_
_publ_author_name
'Lu, Hongcheng'
'Yamamoto, Takafumi'
'Yoshimune, Wataru'
'Hayashi, Naoaki'
'Kobayashi, Yoji'
'Ajiro, Yoshitami'
'Kageyama, Hiroshi'
_publ_section_title
;
 A Nearly Ideal One-Dimensional S = 5/2 Antiferromagnet FeF3(4,4'-bpy)
 (4,4'-bpy =4,4'-bipyridyl) with Strong Intrachain Interactions.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9804
_journal_page_last               9807
_journal_paper_doi               10.1021/jacs.5b06120
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C10 H8 F3 Fe N2'
_chemical_formula_sum            'C10 H8 F3 Fe N2'
_chemical_formula_weight         269.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           23
_space_group_name_Hall           'I 2 2'
_space_group_name_H-M_alt        'I 2 2 2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      23
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8900(3)
_cell_length_b                   10.7997(9)
_cell_length_c                   11.3951(8)
_cell_measurement_temperature    296(2)
_cell_volume                     478.72(6)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       RAPID-AUTO
_computing_data_reduction        RAPID-AUTO
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2319
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.336
_diffrn_reflns_theta_min         3.576
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   RAPID-AUTO-2.4
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       block
_exptl_crystal_F_000             270
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0196
_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)+(0.0205P)²+0.4306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0498
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.601
_reflns_friedel_fraction_full    1.000
_reflns_friedel_fraction_max     1.000
_reflns_number_gt                534
_reflns_number_total             548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b06120_si_002.cif
_cod_data_source_block           C10H8N2FeF3
_cod_depositor_comments          'Adding full bibliography for 4124200.cif.'
_cod_database_code               4124200
_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   0.714
_shelx_estimated_absorpt_t_max   0.837
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
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
Fe1 Fe 0.0000 0.0000 0.0000 0.01178(19) Uani 1 4 d S T P
F1 F 0.0000 0.17219(17) 0.0000 0.0291(5) Uani 1 2 d S T P
F2 F -0.5000 0.0000 0.0000 0.0351(7) Uani 1 4 d S T P
N1 N 0.0000 0.0000 0.1896(2) 0.0169(5) Uani 1 2 d S T P
C1 C 0.0000 0.0000 0.4348(2) 0.0186(6) Uani 1 2 d S T P
C3 C -0.1055(7) 0.0997(3) 0.2510(3) 0.0226(7) Uani 1 1 d . . .
H3 H -0.1815 0.1688 0.2097 0.034 Uiso 1 1 calc R U .
C2 C -0.1063(8) 0.1042(3) 0.3717(2) 0.0228(7) Uani 1 1 d . . .
H2 H -0.1766 0.1755 0.4106 0.034 Uiso 1 1 calc R U .
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'
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
F1 Fe1 F1 180.0 2 .
F1 Fe1 F2 90.0 2 1_655
F1 Fe1 F2 90.0 . 1_655
F1 Fe1 F2 90.0 2 .
F1 Fe1 F2 90.0 . .
F2 Fe1 F2 180.0 1_655 .
F1 Fe1 N1 90.0 2 .
F1 Fe1 N1 90.0 . .
F2 Fe1 N1 90.0 1_655 .
F2 Fe1 N1 90.0 . .
F1 Fe1 N1 90.0 2 3
F1 Fe1 N1 90.0 . 3
F2 Fe1 N1 90.0 1_655 3
F2 Fe1 N1 90.0 . 3
N1 Fe1 N1 180.0 . 3
Fe1 F2 Fe1 180.0 1_455 .
C3 N1 C3 117.5(3) 2 .
C3 N1 Fe1 121.25(15) 2 .
C3 N1 Fe1 121.25(15) . .
C2 C1 C2 118.0(3) 2 .
C2 C1 C1 120.98(15) 2 3_556
C2 C1 C1 120.98(15) . 3_556
N1 C3 C2 123.2(3) . .
N1 C3 H3 118.4 . .
C2 C3 H3 118.4 . .
C3 C2 C1 119.0(2) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 F1 1.8595(19) 2
Fe1 F1 1.8595(19) .
Fe1 F2 1.94499(16) 1_655
Fe1 F2 1.94499(16) .
Fe1 N1 2.161(2) .
Fe1 N1 2.161(2) 3
F2 Fe1 1.94499(16) 1_455
N1 C3 1.347(3) 2
N1 C3 1.348(3) .
C1 C2 1.398(3) 2
C1 C2 1.398(3) .
C1 C1 1.486(5) 3_556
C3 C2 1.376(4) .
C3 H3 0.9300 .
C2 H2 0.9300 .
