#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011808.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2011808
loop_
_publ_author_name
'Burgess, John'
'Fawcett, John'
'Palma, Vitor'
'Gilani, Syeda R.'
_publ_section_title
;
 Fluoro derivatives of
 bis(salicylideneaminato-N,O)copper(II) and
 -oxovanadium(IV)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              277
_journal_page_last               280
_journal_paper_doi               10.1107/S0108270100020059
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Cu (C13 H9 FNO )2 ]'
_chemical_formula_moiety         'C26 H18 Cu F2 N2 O2'
_chemical_formula_sum            'C26 H18 Cu F2 N2 O2'
_chemical_formula_weight         491.96
_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'
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.13(2)
_cell_angle_beta                 92.48(2)
_cell_angle_gamma                105.23(2)
_cell_formula_units_Z            2
_cell_length_a                   9.995(2)
_cell_length_b                   10.462(2)
_cell_length_c                   10.569(2)
_cell_measurement_reflns_used    38
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      12.95
_cell_measurement_theta_min      5.34
_cell_volume                     1059.5(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Fait, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full .996
_diffrn_measured_fraction_theta_max .996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .027
_diffrn_reflns_av_sigmaI/netI    .0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4119
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  .810
_exptl_absorpt_correction_T_min  .766
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(XPREP; SHELXL97)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             502
_exptl_crystal_size_max          .48
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .23
_refine_diff_density_max         .43
_refine_diff_density_min         -.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .005
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0489P)²+1.4057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .115
_reflns_number_gt                2994
_reflns_number_total             3722
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1032.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2011808
_cod_database_fobs_code          2011808
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu1 .0000 .0000 .0000 .03180(18) Uani d S 1 . . Cu
F1 .5403(2) .3450(2) .4132(2) .0608(7) Uani d . 1 . . F
O1 -.1121(3) -.1765(2) -.0208(2) .0401(6) Uani d . 1 . . O
N1 .0790(3) -.0260(3) .1708(3) .0322(6) Uani d . 1 . . N
C1 -.1585(4) -.3167(4) .2835(4) .0434(9) Uani d . 1 . . C
H1A -.1197 -.3006 .3669 .052 Uiso calc R 1 . . H
C2 -.2672(4) -.4260(4) .2502(4) .0501(10) Uani d . 1 . . C
H2A -.3026 -.4833 .3104 .060 Uiso calc R 1 . . H
C3 -.3246(4) -.4512(4) .1257(4) .0480(10) Uani d . 1 . . C
H3A -.3988 -.5258 .1026 .058 Uiso calc R 1 . . H
C4 -.2725(4) -.3664(4) .0350(4) .0430(9) Uani d . 1 . . C
H4A -.3120 -.3849 -.0481 .052 Uiso calc R 1 . . H
C5 -.1606(4) -.2529(3) .0677(3) .0342(8) Uani d . 1 . . C
C6 -.1034(3) -.2277(3) .1951(3) .0324(7) Uani d . 1 . . C
C7 .0166(4) -.1195(4) .2368(3) .0347(8) Uani d . 1 . . C
H7A .0532 -.1165 .3198 .042 Uiso calc R 1 . . H
C8 .1982(4) .0714(3) .2344(3) .0329(8) Uani d . 1 . . C
C9 .3243(4) .0975(4) .1780(4) .0414(9) Uani d . 1 . . C
H9A .3308 .0530 .0993 .050 Uiso calc R 1 . . H
C10 .4403(4) .1893(4) .2384(4) .0461(10) Uani d . 1 . . C
H10A .5253 .2065 .2019 .055 Uiso calc R 1 . . H
C11 .4264(4) .2541(4) .3529(4) .0441(9) Uani d . 1 . . C
C12 .3046(4) .2317(4) .4109(3) .0418(9) Uani d . 1 . . C
H12A .2992 .2776 .4892 .050 Uiso calc R 1 . . H
C13 .1888(4) .1391(4) .3508(3) .0375(8) Uani d . 1 . . C
H13A .1046 .1223 .3888 .045 Uiso calc R 1 . . H
Cu1A .0000 .5000 .5000 .03200(18) Uani d S 1 . . Cu
F1A .4334(3) .7889(3) .0701(2) .0647(7) Uani d . 1 . . F
O1A -.1101(3) .3268(2) .5174(2) .0442(7) Uani d . 1 . . O
N1A .0465(3) .4422(3) .3255(3) .0317(6) Uani d . 1 . . N
C1A -.1974(4) .1181(4) .2119(4) .0384(8) Uani d . 1 . . C
H1AA -.1726 .1173 .1281 .046 Uiso calc R 1 . . H
C2A -.2975(4) .0130(4) .2464(4) .0437(9) Uani d . 1 . . C
H2AA -.3411 -.0582 .1867 .052 Uiso calc R 1 . . H
C3A -.3334(4) .0139(4) .3719(4) .0458(9) Uani d . 1 . . C
H3AA -.4011 -.0576 .3959 .055 Uiso calc R 1 . . H
C4A -.2703(4) .1190(4) .4617(4) .0432(9) Uani d . 1 . . C
H4AA -.2957 .1167 .5453 .052 Uiso calc R 1 . . H
C5A -.1685(4) .2292(3) .4290(3) .0346(8) Uani d . 1 . . C
C6A -.1304(3) .2285(3) .3013(3) .0318(7) Uani d . 1 . . C
C7A -.0223(3) .3314(3) .2597(3) .0326(8) Uani d . 1 . . C
H7AA .0016 .3180 .1765 .039 Uiso calc R 1 . . H
C8A .1475(3) .5310(3) .2590(3) .0321(7) Uani d . 1 . . C
C9A .2861(4) .5714(4) .3047(4) .0412(9) Uani d . 1 . . C
H9AA .3140 .5404 .3784 .049 Uiso calc R 1 . . H
C10A .3830(4) .6577(4) .2407(4) .0466(10) Uani d . 1 . . C
H10B .4762 .6841 .2700 .056 Uiso calc R 1 . . H
C11A .3388(4) .7032(4) .1336(4) .0439(9) Uani d . 1 . . C
C12A .2026(4) .6665(4) .0866(3) .0417(9) Uani d . 1 . . C
H12B .1756 .6995 .0137 .050 Uiso calc R 1 . . H
C13A .1063(4) .5790(3) .1502(3) .0355(8) Uani d . 1 . . C
H13B .0135 .5524 .1195 .043 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu .3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cu1 N1 . . 91.35(11)
O1 Cu1 N1 2 . 88.65(11)
C5 O1 Cu1 . . 128.2(2)
C7 N1 C8 . . 116.2(3)
C7 N1 Cu1 . . 122.4(2)
C8 N1 Cu1 . . 120.9(2)
C2 C1 C6 . . 121.6(4)
C1 C2 C3 . . 119.4(4)
C2 C3 C4 . . 120.8(4)
C3 C4 C5 . . 120.6(4)
O1 C5 C4 . . 119.0(3)
O1 C5 C6 . . 122.8(3)
C4 C5 C6 . . 118.2(3)
C1 C6 C5 . . 119.4(3)
C1 C6 C7 . . 117.8(3)
C5 C6 C7 . . 122.7(3)
N1 C7 C6 . . 126.7(3)
C13 C8 C9 . . 119.6(3)
C13 C8 N1 . . 120.9(3)
C9 C8 N1 . . 119.6(3)
C10 C9 C8 . . 120.4(4)
C11 C10 C9 . . 118.2(4)
C12 C11 C10 . . 123.2(4)
C12 C11 F1 . . 118.2(4)
C10 C11 F1 . . 118.6(4)
C11 C12 C13 . . 118.6(4)
C8 C13 C12 . . 120.1(3)
O1A Cu1A O1A . 2_566 180.0
O1A Cu1A N1A . 2_566 88.64(11)
O1A Cu1A N1A . . 91.36(11)
N1A Cu1A N1A 2_566 . 180.0
C5A O1A Cu1A . . 129.4(2)
C7A N1A C8A . . 115.8(3)
C7A N1A Cu1A . . 123.1(2)
C8A N1A Cu1A . . 120.5(2)
C2A C1A C6A . . 121.4(3)
C1A C2A C3A . . 119.1(3)
C4A C3A C2A . . 121.2(4)
C3A C4A C5A . . 121.1(4)
O1A C5A C4A . . 119.3(3)
O1A C5A C6A . . 122.6(3)
C4A C5A C6A . . 118.1(3)
C5A C6A C1A . . 119.1(3)
C5A C6A C7A . . 122.6(3)
C1A C6A C7A . . 118.2(3)
N1A C7A C6A . . 127.2(3)
C13A C8A C9A . . 119.6(3)
C13A C8A N1A . . 120.0(3)
C9A C8A N1A . . 120.4(3)
C10A C9A C8A . . 120.2(4)
C11A C10A C9A . . 118.6(4)
F1A C11A C10A . . 119.1(4)
F1A C11A C12A . . 118.2(4)
C10A C11A C12A . . 122.7(4)
C11A C12A C13A . . 118.4(4)
C8A C13A C12A . . 120.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 . 1.880(2) ?
Cu1 N1 . 2.009(3) ?
F1 C11 . 1.367(4) ?
O1 C5 . 1.311(4) ?
N1 C7 . 1.292(4) ?
N1 C8 . 1.442(4) ?
C1 C2 . 1.362(5) ?
C1 C6 . 1.406(5) ?
C2 C3 . 1.387(6) ?
C3 C4 . 1.388(6) ?
C4 C5 . 1.405(5) ?
C5 C6 . 1.414(5) ?
C6 C7 . 1.437(5) ?
C8 C13 . 1.383(5) ?
C8 C9 . 1.390(5) ?
C9 C10 . 1.384(5) ?
C10 C11 . 1.364(6) ?
C11 C12 . 1.361(5) ?
C12 C13 . 1.385(5) ?
Cu1A O1A . 1.886(3) ?
Cu1A N1A . 2.002(3) ?
F1A C11A . 1.366(4) ?
O1A C5A . 1.314(4) ?
N1A C7A . 1.302(4) ?
N1A C8A . 1.435(4) ?
C1A C2A . 1.367(5) ?
C1A C6A . 1.421(5) ?
C2A C3A . 1.388(6) ?
C3A C4A . 1.380(5) ?
C4A C5A . 1.403(5) ?
C5A C6A . 1.419(5) ?
C6A C7A . 1.426(5) ?
C8A C13A . 1.385(5) ?
C8A C9A . 1.389(5) ?
C9A C10A . 1.384(5) ?
C10A C11A . 1.366(6) ?
C11A C12A . 1.371(5) ?
C12A C13A . 1.385(5) ?
