#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:45:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179988 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/82/7028212.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_7028212
loop_
_publ_author_name
'Aidoudi, Farida H.'
'Black, Cameron'
'Arachchige, Kasun S Athukorala'
'Slawin, Alexandra M. Z.'
'Morris, Russell E.'
'Lightfoot, Philip'
_publ_section_title
;
 Structural diversity in hybrid vanadium(IV) oxyfluorides based on a
 common building block.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              568
_journal_page_last               575
_journal_paper_doi               10.1039/c3dt52385c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C4 H5 N2, F5 O2 V2'
_chemical_formula_sum            'C4 H5 F5 N2 O2 V2'
_chemical_formula_weight         309.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ac'
_symmetry_space_group_name_H-M   'P c m n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.551(3)
_cell_length_b                   11.904(5)
_cell_length_c                   19.349(8)
_cell_measurement_reflns_used    3934
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.0
_cell_volume                     1739.2(12)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10499
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    2.213
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1657
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0931
_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)+(0.1589P)²+22.3843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2793
_refine_ls_wR_factor_ref         0.3293
_reflns_number_gt                1102
_reflns_number_total             1657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52385c.txt
_cod_data_source_block           VOF-2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7028212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y, z-1/2'
'x, -y-1/2, 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
N1 N 0.1931(12) 0.2500 0.3783(7) 0.046(3) Uani 1 2 d S
H1 H 0.1662 0.2500 0.3352 0.055 Uiso 1 2 calc SR
N12 N -0.2178(14) 0.2500 0.4950(7) 0.052(3) Uani 1 2 d S
C11 C -0.2877(9) 0.1539(6) 0.3963(4) 0.0272(19) Uani 1 1 d .
H11 H -0.3061 0.0862 0.3734 0.033 Uiso 1 1 calc R
N11 N -0.3102(14) 0.2500 0.3613(6) 0.052(3) Uani 1 2 d S
H11A H -0.3379 0.2500 0.3182 0.062 Uiso 1 2 calc SR
C1 C 0.2138(11) 0.1535(8) 0.4115(5) 0.046(3) Uani 1 1 d .
H1A H 0.1955 0.0857 0.3887 0.056 Uiso 1 1 calc R
N2 N 0.2810(17) 0.2500 0.5100(7) 0.143(12) Uani 1 2 d SD
C12 C -0.2406(10) 0.1516(7) 0.4619(4) 0.031(2) Uani 1 1 d .
H12 H -0.2234 0.0837 0.4847 0.037 Uiso 1 1 calc R
C2 C 0.2608(16) 0.1549(10) 0.4775(6) 0.106(4) Uani 1 1 d D
H2 H 0.2794 0.0876 0.5008 0.127 Uiso 1 1 calc R
V1 V -0.04971(16) 0.09438(10) 0.18922(6) 0.0196(4) Uani 1 1 d .
V2 V -0.03634(16) -0.09484(10) 0.31181(6) 0.0188(4) Uani 1 1 d .
F1 F -0.0849(8) -0.2500 0.2905(4) 0.0282(16) Uani 1 2 d S
F2 F -0.0783(5) -0.0653(3) 0.2039(2) 0.0218(10) Uani 1 1 d .
F4 F 0.0030(8) 0.2500 0.2114(3) 0.0272(16) Uani 1 2 d S
F3 F 0.2080(5) 0.0666(4) 0.1815(2) 0.0273(11) Uani 1 1 d .
F5 F -0.2926(5) 0.1204(3) 0.2196(2) 0.0225(10) Uani 1 1 d .
F6 F -0.0042(5) 0.0674(4) 0.2977(2) 0.0216(10) Uani 1 1 d .
O1 O -0.0861(7) 0.0998(5) 0.1077(3) 0.0326(15) Uani 1 1 d .
O2 O 0.0044(7) -0.0952(4) 0.3933(3) 0.0226(13) Uani 1 1 d .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
C1 N1 C1 120.3(13) 8_565 .
C12 N12 C12 120.9(12) . 8_565
C12 C11 N11 122.5(8) . .
C11 N11 C11 117.3(11) 8_565 .
N1 C1 C2 119.2(10) . .
C2 N2 C2 120.6(15) 8_565 .
C11 C12 N12 118.4(8) . .
N2 C2 C1 120.4(12) . .
O1 V1 F2 99.5(2) . .
O1 V1 F4 102.3(3) . .
F2 V1 F4 158.1(2) . .
O1 V1 F5 97.4(2) . .
F2 V1 F5 90.38(18) . .
F4 V1 F5 88.6(2) . .
O1 V1 F3 95.8(2) . .
F2 V1 F3 87.53(18) . .
F4 V1 F3 88.5(2) . .
F5 V1 F3 166.77(18) . .
O1 V1 F6 173.7(2) . .
F2 V1 F6 74.22(17) . .
F4 V1 F6 83.9(2) . .
F5 V1 F6 83.10(16) . .
F3 V1 F6 83.76(17) . .
O2 V2 F1 104.1(3) . .
O2 V2 F5 97.1(2) . 3
F1 V2 F5 87.9(2) . 3
O2 V2 F3 97.1(2) . 3_455
F1 V2 F3 89.5(2) . 3_455
F5 V2 F3 165.70(18) 3 3_455
O2 V2 F6 96.6(2) . .
F1 V2 F6 159.3(2) . .
F5 V2 F6 89.62(17) 3 .
F3 V2 F6 87.85(18) 3_455 .
O2 V2 F2 170.4(2) . .
F1 V2 F2 85.5(2) . .
F5 V2 F2 82.08(16) 3 .
F3 V2 F2 83.69(17) 3_455 .
F6 V2 F2 73.82(16) . .
V2 F1 V2 146.7(4) 8 .
V1 F2 V2 106.75(19) . .
V1 F4 V1 145.0(4) . 8_565
V2 F3 V1 158.9(3) 3 .
V1 F5 V2 139.8(2) . 3_455
V2 F6 V1 105.20(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.325(11) 8_565
N1 C1 1.325(11) .
N12 C12 1.346(10) .
N12 C12 1.346(10) 8_565
C11 C12 1.319(11) .
C11 N11 1.340(10) .
N11 C11 1.340(10) 8_565
C1 C2 1.327(15) .
N2 C2 1.304(12) 8_565
N2 C2 1.304(12) .
V1 O1 1.602(5) .
V1 F2 1.934(4) .
V1 F4 1.943(2) .
V1 F5 1.951(4) .
V1 F3 1.979(4) .
V1 F6 2.151(4) .
V2 O2 1.606(5) .
V2 F1 1.928(2) .
V2 F5 1.962(4) 3
V2 F3 1.964(4) 3_455
V2 F6 1.966(5) .
V2 F2 2.141(4) .
F1 V2 1.928(2) 8
F4 V1 1.943(2) 8_565
F3 V2 1.964(4) 3
F5 V2 1.962(4) 3_455
