#------------------------------------------------------------------------------
#$Date: 2016-02-16 00:06:40 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176451 $
#$URL: svn://www.crystallography.net/cod/cif/5/00/03/5000336.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_5000336
loop_
_publ_author_name
'Seddon, Elisa J.'
'Yoo, Jae'
'Folting, Kirsten'
'Huffman, John C.'
'Hendrickson, David N.'
'Christou, George'
_publ_section_title
;
 Dinuclear and hexanuclear iron(III) carboxylate clusters with a
 bis(bipyridine) ligand: supramolecular aggregation of [Fe2O2] units to
 give a [Fe6O6] ladder structure †
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3640
_journal_paper_doi               10.1039/b004925p
_journal_year                    2000
_chemical_formula_sum            'C22 H20 B2 F8 N4'
_chemical_formula_weight         514.037
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 BETA  output'
_cell_angle_alpha                95.73(10)
_cell_angle_beta                 105.82(11)
_cell_angle_gamma                90.06(5)
_cell_formula_units_Z            1
_cell_length_a                   9.341(7)
_cell_length_b                   11.460(14)
_cell_length_c                   5.383(6)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    173.
_cell_measurement_theta_max      10.47
_cell_measurement_theta_min      9.73
_cell_volume                     551.4(11)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_ambient_temperature      173.
_diffrn_measured_fraction_theta_full 0
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.097
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4434
_diffrn_reflns_theta_full        0
_diffrn_reflns_theta_max         24.9983
_diffrn_reflns_theta_min         3.57475
_diffrn_standards_decay_%        19.8
_diffrn_standards_interval_count 500
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.1394
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             262
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.47
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.000011(3)
_refine_ls_extinction_expression
;                                                                               
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)                         
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   1.6417
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         866
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.078
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w⁻¹=σ²(F)+(.07F)²
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                1016
_reflns_number_total             1943
_reflns_threshold_expression     F²>2.33σ(F²)
_cod_data_source_file            b004925p.txt
_cod_data_source_block           MSC98127
_cod_database_code               5000336
loop_
_symmetry_equiv_pos_as_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_disorder_group
_atom_site_disorder_assembly
B1 B 0.2303(7) 0.6797(7) 0.1845(13) 0.050(3) Uani 1 0 .
F2 F 0.1107(3) 0.6051(3) 0.1450(6) 0.0603(15) Uani 1 0 .
F3 F 0.3441(3) 0.6254(3) 0.1020(6) 0.0541(13) Uani 1 0 .
F4 F 0.2841(4) 0.7220(4) 0.4443(6) 0.0663(15) Uani 1 0 .
F5 F 0.1867(4) 0.7775(3) 0.0426(7) 0.0671(15) Uani 1 0 .
C6 C 0.9465(7) 1.0295(5) 0.3974(12) 0.056(3) Uani 1 0 .
C7 C 0.8115(6) 0.9527(5) 0.2605(11) 0.044(2) Uani 1 0 .
C8 C 0.6765(7) 0.9644(6) 0.3216(12) 0.053(3) Uani 1 0 .
C9 C 0.5574(7) 0.8922(6) 0.1860(12) 0.054(3) Uani 1 0 .
C10 C 0.5740(6) 0.8094(5) -0.0104(11) 0.044(2) Uani 1 0 .
C11 C 0.7120(6) 0.8031(5) -0.0552(10) 0.036(2) Uani 1 0 .
N12 N 0.8285(5) 0.8716(4) 0.0756(9) 0.0393(17) Uani 1 0 .
C13 C 0.7435(5) 0.7176(4) -0.2598(9) 0.0332(19) Uani 1 0 .
C14 C 0.6417(6) 0.6471(5) -0.4439(11) 0.043(2) Uani 1 0 .
C15 C 0.6856(6) 0.5764(5) -0.6356(10) 0.045(2) Uani 1 0 .
C16 C 0.8325(6) 0.5814(5) -0.6404(11) 0.041(2) Uani 1 0 .
C17 C 0.9328(6) 0.6513(5) -0.4529(11) 0.042(2) Uani 1 0 .
N18 N 0.8868(4) 0.7172(4) -0.2690(8) 0.0359(17) Uani 1 0 .
H1 H 0.9818 1.0488 0.2561 0.0783 Uiso 1 0 .
H2 H 0.9028 1.0955 0.468 0.0502 Uiso 1 0 .
H3 H 0.667 1.0205 0.4576 0.0788 Uiso 1 0 .
H4 H 0.4642 0.8996 0.2245 0.0802 Uiso 1 0 .
H5 H 0.4959 0.7563 -0.1071 0.0682 Uiso 1 0 .
H6 H 0.5408 0.6475 -0.4397 0.0669 Uiso 1 0 .
H7 H 0.6181 0.5225 -0.7568 0.0702 Uiso 1 0 .
H8 H 0.8599 0.5377 -0.779 0.0692 Uiso 1 0 .
H9 H 1.035 0.6522 -0.4489 0.0653 Uiso 1 0 .
H10 H 0.9579 0.7662 -0.1415 0.0626 Uiso 1 0 .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.014 0.01 'International Tables Vol. IV (1974) Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV (1974) Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV (1974) Table 2.2B'
B B 0 0.001 'International Tables Vol. IV (1974) Table 2.2B'
H H 0 0 'International Tables Vol. IV (1974) Table 2.2B'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N12 C11 118.5(5) . . . no
C13 N18 C17 122.9(5) . . . no
C6 C6 C7 111.7(7) 2_776 . . no
N12 C7 C6 116.1(5) . . . no
N12 C7 C8 121.2(6) . . . no
C6 C7 C8 122.7(5) . . . no
C7 C8 C9 119.7(6) . . . no
C8 C9 C10 119.2(5) . . . no
C9 C10 C11 117.2(6) . . . no
N12 C11 C10 124.1(5) . . . no
N12 C11 C13 113.7(4) . . . no
C10 C11 C13 122.2(5) . . . no
N18 C13 C11 115.1(5) . . . no
N18 C13 C14 118.3(5) . . . no
C11 C13 C14 126.5(5) . . . no
C13 C14 C15 120.4(5) . . . no
C14 C15 C16 119.2(6) . . . no
C15 C16 C17 119.5(5) . . . no
N18 C17 C16 119.8(5) . . . no
F2 B1 F3 111.2(6) . . . no
F2 B1 F4 111.3(5) . . . no
F2 B1 F5 109.2(5) . . . no
F3 B1 F4 109.1(5) . . . no
F3 B1 F5 108.4(5) . . . no
F4 B1 F5 107.5(6) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F2 B1 1.366(9) . . no
F3 B1 1.384(6) . . no
F4 B1 1.387(8) . . no
F5 B1 1.417(7) . . no
N12 C7 1.337(7) . . no
N12 C11 1.331(7) . . no
N18 C13 1.351(6) . . no
N18 C17 1.349(6) . . no
C6 C6 1.497(10) . 2_776 no
C6 C7 1.509(9) . . no
C7 C8 1.388(8) . . no
C8 C9 1.372(9) . . no
C9 C10 1.393(8) . . no
C10 C11 1.374(7) . . no
C11 C13 1.492(7) . . no
C13 C14 1.366(8) . . no
C14 C15 1.396(8) . . no
C15 C16 1.380(8) . . no
C16 C17 1.362(8) . . no
