#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/08/7220831.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_7220831
loop_
_publ_author_name
'Ding, Bin'
'Wang, You You'
'Liu, Shi Xin'
'Wu, Xiang Xia'
'Zhu, Zhao Zhou'
'Huo, Jian Zhong'
'Liu, Yuan Yuan'
_publ_section_title
;
 A series of multi-dimensional metal--organic frameworks with
 trans-4,4′-azo-1,2,4-triazole: polymorphism, guest induced
 single-crystal-to-single-crystal transformation and solvatochromism
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5396
_journal_paper_doi               10.1039/C5CE00724K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C12 H20 B2 F8 Fe N24 O4'
_chemical_formula_weight         793.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-29 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                100.729(7)
_cell_angle_beta                 107.661(7)
_cell_angle_gamma                91.364(8)
_cell_formula_units_Z            1
_cell_length_a                   7.940(4)
_cell_length_b                   8.039(4)
_cell_length_c                   12.890(7)
_cell_measurement_reflns_used    1292
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.70
_cell_volume                     767.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0863
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3914
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.8984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1230P)²+0.0551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1919
_refine_ls_wR_factor_ref         0.2141
_reflns_number_gt                1830
_reflns_number_total             2677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00724k2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220823--7220832.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7220831
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.0269(4) Uani 1 2 d S . .
B1 B 0.8694(10) 0.1797(10) 0.0898(6) 0.074(3) Uani 0.894(6) 1 d PD A 1
F1 F 0.7798(7) 0.2945(7) 0.1401(4) 0.124(3) Uani 0.894(6) 1 d PD A 1
F2 F 0.7571(7) 0.0395(6) 0.0309(5) 0.118(2) Uani 0.894(6) 1 d PD A 1
F3 F 0.9319(8) 0.2517(7) 0.0191(5) 0.118(2) Uani 0.894(6) 1 d PD A 1
F4 F 1.0080(7) 0.1338(7) 0.1684(4) 0.143(3) Uani 0.894(6) 1 d PD A 1
B1' B 0.869(3) 0.168(3) 0.115(3) 0.074(3) Uani 0.106(6) 1 d PD A 2
F1' F 0.952(3) 0.327(3) 0.158(3) 0.124(3) Uani 0.106(6) 1 d PD A 2
F2' F 0.724(4) 0.155(5) 0.149(4) 0.118(2) Uani 0.106(6) 1 d PD A 2
F3' F 0.818(7) 0.139(6) 0.002(2) 0.118(2) Uani 0.106(6) 1 d PD A 2
F4' F 0.982(5) 0.052(4) 0.152(5) 0.143(3) Uani 0.106(6) 1 d PD A 2
O1W O 0.3791(5) 0.2704(4) 0.5023(3) 0.0380(10) Uani 1 1 d . . .
H1A H 0.3437 0.2369 0.5515 0.057 Uiso 1 1 d R . .
H1B H 0.3397 0.1956 0.4427 0.057 Uiso 1 1 d R . .
O2W O 0.2932(6) 0.0141(5) 0.3235(4) 0.0601(13) Uani 1 1 d . . .
H2A H 0.3840 -0.0198 0.3066 0.090 Uiso 1 1 d R . .
H2B H 0.2115 0.0146 0.2631 0.090 Uiso 1 1 d R . .
N1 N 0.3787(6) 0.4626(5) 0.3181(4) 0.0355(11) Uani 1 1 d . . .
N2 N 0.2443(8) 0.5598(7) 0.2675(4) 0.0594(17) Uani 1 1 d . . .
N3 N 0.3312(6) 0.4020(6) 0.1399(4) 0.0391(12) Uani 1 1 d . . .
N4 N 0.3633(7) 0.3203(7) 0.0428(4) 0.0459(13) Uani 1 1 d . . .
N5 N 0.2664(8) 0.3632(6) -0.0385(4) 0.0503(14) Uani 1 1 d . . .
N6 N 0.3071(7) 0.2816(6) -0.1321(4) 0.0435(13) Uani 1 1 d . . .
N7 N 0.3035(7) 0.2250(7) -0.3048(4) 0.0518(14) Uani 1 1 d . . .
N8 N 0.4241(8) 0.1283(8) -0.2451(5) 0.0627(17) Uani 1 1 d . . .
N9 N 0.7245(5) 0.3654(5) 0.4733(3) 0.0307(11) Uani 1 1 d . . .
N10 N 0.8147(6) 0.4075(6) 0.4016(4) 0.0412(13) Uani 1 1 d . . .
N11 N 0.9158(5) 0.1813(5) 0.4612(4) 0.0302(11) Uani 1 1 d . . .
N12 N 1.0179(5) 0.0422(5) 0.4688(4) 0.0316(11) Uani 1 1 d . . .
C1 C 0.4251(8) 0.3718(8) 0.2394(5) 0.0433(16) Uani 1 1 d . . .
H1 H 0.5120 0.2955 0.2501 0.052 Uiso 1 1 calc R . .
C2 C 0.2210(10) 0.5214(9) 0.1618(5) 0.061(2) Uani 1 1 d . . .
H2 H 0.1406 0.5685 0.1085 0.073 Uiso 1 1 calc R . .
C3 C 0.2372(10) 0.3156(9) -0.2346(5) 0.0579(19) Uani 1 1 d . . .
H3 H 0.1533 0.3930 -0.2525 0.070 Uiso 1 1 calc R . .
C4 C 0.4251(9) 0.1629(10) -0.1432(5) 0.062(2) Uani 1 1 d . . .
H4 H 0.4948 0.1150 -0.0861 0.074 Uiso 1 1 calc R . .
C5 C 0.7878(7) 0.2306(7) 0.5082(4) 0.0321(13) Uani 1 1 d . . .
H5 H 0.7518 0.1771 0.5570 0.039 Uiso 1 1 calc R . .
C6 C 0.9268(7) 0.2923(7) 0.3962(5) 0.0421(15) Uani 1 1 d . . .
H6 H 1.0033 0.2874 0.3537 0.051 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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
O1W Fe1 O1W 179.999(1) . 2_666
O1W Fe1 N9 91.26(15) . 2_666
O1W Fe1 N9 88.74(15) 2_666 2_666
O1W Fe1 N9 88.74(15) . .
O1W Fe1 N9 91.26(15) 2_666 .
N9 Fe1 N9 179.999(1) 2_666 .
O1W Fe1 N1 91.46(16) . .
O1W Fe1 N1 88.54(16) 2_666 .
N9 Fe1 N1 90.96(15) 2_666 .
N9 Fe1 N1 89.04(15) . .
O1W Fe1 N1 88.54(16) . 2_666
O1W Fe1 N1 91.46(16) 2_666 2_666
N9 Fe1 N1 89.04(15) 2_666 2_666
N9 Fe1 N1 90.96(15) . 2_666
N1 Fe1 N1 180.00(10) . 2_666
F4 B1 F2 109.6(5) . .
F4 B1 F1 109.6(5) . .
F2 B1 F1 109.4(5) . .
F4 B1 F3 109.6(5) . .
F2 B1 F3 109.3(5) . .
F1 B1 F3 109.3(5) . .
F2' B1' F4' 109.5(6) . .
F2' B1' F3' 109.5(6) . .
F4' B1' F3' 109.5(6) . .
F2' B1' F1' 109.5(6) . .
F4' B1' F1' 109.5(6) . .
F3' B1' F1' 109.4(6) . .
Fe1 O1W H1A 131.9 . .
Fe1 O1W H1B 120.0 . .
H1A O1W H1B 107.4 . .
H2A O2W H2B 107.4 . .
C1 N1 N2 106.7(4) . .
C1 N1 Fe1 129.8(4) . .
N2 N1 Fe1 122.9(3) . .
C2 N2 N1 106.7(5) . .
C1 N3 C2 105.3(5) . .
C1 N3 N4 120.7(5) . .
C2 N3 N4 134.0(5) . .
N5 N4 N3 111.3(5) . .
N4 N5 N6 108.9(5) . .
C3 N6 C4 105.2(5) . .
C3 N6 N5 124.0(5) . .
C4 N6 N5 130.8(5) . .
C3 N7 N8 106.6(5) . .
C4 N8 N7 108.3(5) . .
C5 N9 N10 108.4(4) . .
C5 N9 Fe1 129.1(4) . .
N10 N9 Fe1 122.2(3) . .
C6 N10 N9 106.0(4) . .
C6 N11 C5 106.9(4) . .
C6 N11 N12 122.4(4) . .
C5 N11 N12 130.7(4) . .
N12 N12 N11 110.5(5) 2_756 .
N1 C1 N3 111.0(5) . .
N1 C1 H1 124.5 . .
N3 C1 H1 124.5 . .
N2 C2 N3 110.2(5) . .
N2 C2 H2 124.9 . .
N3 C2 H2 124.9 . .
N7 C3 N6 110.6(6) . .
N7 C3 H3 124.7 . .
N6 C3 H3 124.7 . .
N8 C4 N6 109.3(6) . .
N8 C4 H4 125.3 . .
N6 C4 H4 125.3 . .
N9 C5 N11 108.4(5) . .
N9 C5 H5 125.8 . .
N11 C5 H5 125.8 . .
N10 C6 N11 110.3(5) . .
N10 C6 H6 124.9 . .
N11 C6 H6 124.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1W 2.069(4) .
Fe1 O1W 2.069(4) 2_666
Fe1 N9 2.189(4) 2_666
Fe1 N9 2.189(4) .
Fe1 N1 2.206(4) .
Fe1 N1 2.206(4) 2_666
B1 F4 1.362(7) .
B1 F2 1.366(8) .
B1 F1 1.366(7) .
B1 F3 1.367(8) .
B1' F2' 1.361(10) .
B1' F4' 1.361(10) .
B1' F3' 1.362(10) .
B1' F1' 1.362(10) .
O1W H1A 0.8500 .
O1W H1B 0.8500 .
O2W H2A 0.8502 .
O2W H2B 0.8494 .
N1 C1 1.289(7) .
N1 N2 1.408(6) .
N2 C2 1.293(8) .
N3 C1 1.344(7) .
N3 C2 1.363(7) .
N3 N4 1.399(6) .
N4 N5 1.210(6) .
N5 N6 1.393(6) .
N6 C3 1.352(8) .
N6 C4 1.371(8) .
N7 C3 1.298(8) .
N7 N8 1.387(7) .
N8 C4 1.289(8) .
N9 C5 1.304(6) .
N9 N10 1.409(6) .
N10 C6 1.307(6) .
N11 C6 1.351(7) .
N11 C5 1.364(6) .
N11 N12 1.397(5) .
N12 N12 1.233(8) 2_756
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1W Fe1 N1 C1 -79.8(6) . .
O1W Fe1 N1 C1 100.2(6) 2_666 .
N9 Fe1 N1 C1 -171.1(6) 2_666 .
N9 Fe1 N1 C1 8.9(6) . .
N1 Fe1 N1 C1 -176(30) 2_666 .
O1W Fe1 N1 N2 110.0(5) . .
O1W Fe1 N1 N2 -70.0(5) 2_666 .
N9 Fe1 N1 N2 18.7(5) 2_666 .
N9 Fe1 N1 N2 -161.3(5) . .
N1 Fe1 N1 N2 13(30) 2_666 .
C1 N1 N2 C2 -0.6(8) . .
Fe1 N1 N2 C2 171.6(5) . .
C1 N3 N4 N5 180.0(6) . .
C2 N3 N4 N5 -2.8(10) . .
N3 N4 N5 N6 178.5(5) . .
N4 N5 N6 C3 -172.4(6) . .
N4 N5 N6 C4 3.8(9) . .
C3 N7 N8 C4 0.4(8) . .
O1W Fe1 N9 C5 -31.8(5) . .
O1W Fe1 N9 C5 148.2(5) 2_666 .
N9 Fe1 N9 C5 65(15) 2_666 .
N1 Fe1 N9 C5 -123.3(5) . .
N1 Fe1 N9 C5 56.7(5) 2_666 .
O1W Fe1 N9 N10 141.4(4) . .
O1W Fe1 N9 N10 -38.6(4) 2_666 .
N9 Fe1 N9 N10 -121(15) 2_666 .
N1 Fe1 N9 N10 49.9(4) . .
N1 Fe1 N9 N10 -130.1(4) 2_666 .
C5 N9 N10 C6 1.0(6) . .
Fe1 N9 N10 C6 -173.5(4) . .
C6 N11 N12 N12 -178.6(6) . 2_756
C5 N11 N12 N12 -1.6(9) . 2_756
N2 N1 C1 N3 0.1(7) . .
Fe1 N1 C1 N3 -171.3(4) . .
C2 N3 C1 N1 0.4(7) . .
N4 N3 C1 N1 178.3(5) . .
N1 N2 C2 N3 0.9(8) . .
C1 N3 C2 N2 -0.8(8) . .
N4 N3 C2 N2 -178.3(6) . .
N8 N7 C3 N6 -0.7(8) . .
C4 N6 C3 N7 0.7(8) . .
N5 N6 C3 N7 177.7(6) . .
N7 N8 C4 N6 0.0(8) . .
C3 N6 C4 N8 -0.4(8) . .
N5 N6 C4 N8 -177.2(6) . .
N10 N9 C5 N11 -0.5(6) . .
Fe1 N9 C5 N11 173.4(3) . .
C6 N11 C5 N9 -0.1(6) . .
N12 N11 C5 N9 -177.4(5) . .
N9 N10 C6 N11 -1.0(6) . .
C5 N11 C6 N10 0.7(7) . .
N12 N11 C6 N10 178.3(4) . .
