#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/37/2103757.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_2103757
loop_
_publ_author_name
'Yasui, Masanori'
'Ishikawa, Yoshimitsu'
'Ishida, Takayuki'
'Nogami, Takashi'
'Iwasaki, Fujiko'
_publ_section_title
;
 Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic
 interactions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              772
_journal_page_last               779
_journal_paper_doi               10.1107/S0108768101013568
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'Cu3, 6(C5 H1 F6 O2), 2(C5 H6 N2)'
_chemical_formula_sum            'C40 H18 Cu3 F36 N4 O12'
_chemical_formula_weight         1621.20
_chemical_name_common
;
tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis
[m-4-methylpyrimidine-N1:N3]
;
_chemical_name_systematic
;
tris-[bis-(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)copper(II)]-bis
[m-4-methylpyrimidine-N1:N3]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.48(2)
_cell_angle_beta                 112.982(19)
_cell_angle_gamma                64.503(18)
_cell_formula_units_Z            1
_cell_length_a                   11.552(3)
_cell_length_b                   13.397(4)
_cell_length_c                   10.505(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      16.3
_cell_measurement_theta_min      12.7
_cell_volume                     1345.8(7)
_computing_cell_refinement       'AFC Diffractometer Control (Rigaku, 1994)'
_computing_data_collection       'AFC Diffractometer Control (Rigaku, 1994)'
_computing_data_reduction        'teXsan (MSC, 1992)'
_computing_molecular_graphics    'ORTEP II (Johnson,1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan Hai-Fu, 1991)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0165
_diffrn_reflns_av_sigmaI/netI    .0368
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6750
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        2.79
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.362
_exptl_absorpt_correction_T_max  .895
_exptl_absorpt_correction_T_min  .823
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             793
_exptl_crystal_size_max          .250
_exptl_crystal_size_mid          .120
_exptl_crystal_size_min          .100
_refine_diff_density_max         .620
_refine_diff_density_min         -.584
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          .0491
_refine_ls_R_factor_gt           .0345
_refine_ls_shift/su_max          .008
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+1.0143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0932
_reflns_number_gt                5044
_reflns_number_total             6185
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            oa0036.cif
_cod_data_source_block           4b
_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_original_cell_volume        1345.8(6)
_cod_database_code               2103757
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_type_symbol
Cu1 .0000 .5000 .0000 .01848(10) Uani d S 1 Cu
Cu2 .40377(3) .02105(2) .24953(3) .01931(8) Uani d . 1 Cu
O1 -.18544(17) .52284(14) -.13851(17) .0217(3) Uani d . 1 O
O2 -.02686(17) .44061(14) .14343(17) .0215(3) Uani d . 1 O
O3 .57838(17) .03455(15) .30184(19) .0253(4) Uani d . 1 O
O4 .34400(18) .13268(14) .37049(18) .0248(4) Uani d . 1 O
O5 .48443(17) -.10936(14) .16078(18) .0227(4) Uani d . 1 O
O6 .25497(17) -.01933(14) .23831(18) .0226(3) Uani d . 1 O
N1 .0987(2) .30996(17) -.0603(2) .0208(4) Uani d . 1 N
N2 .2740(2) .13246(16) .0539(2) .0191(4) Uani d . 1 N
C1 .1853(2) .23777(19) .0515(3) .0201(5) Uani d . 1 C
C2 .2766(3) .0974(2) -.0701(3) .0226(5) Uani d . 1 C
C3 .1901(3) .1648(2) -.1910(3) .0227(5) Uani d . 1 C
C4 .0990(2) .2729(2) -.1846(2) .0205(5) Uani d . 1 C
C5 .0015(3) .3499(2) -.3123(3) .0283(6) Uani d . 1 C
C6 -.2620(2) .48641(19) -.1198(3) .0212(5) Uani d . 1 C
C7 -.2433(3) .4361(2) .0007(3) .0231(5) Uani d . 1 C
C8 -.1282(3) .41958(19) .1234(3) .0222(5) Uani d . 1 C
C9 -.3913(3) .5010(2) -.2511(3) .0275(5) Uani d . 1 C
C10 -.1171(3) .3685(3) .2545(3) .0362(7) Uani d . 1 C
C11 .6108(3) .1033(2) .3804(3) .0252(5) Uani d . 1 C
C12 .5361(3) .1801(2) .4510(3) .0266(5) Uani d . 1 C
C13 .4078(2) .1890(2) .4389(2) .0216(5) Uani d . 1 C
C14 .7519(3) .0973(3) .3967(3) .0377(7) Uani d . 1 C
C15 .3263(3) .2801(2) .5115(3) .0254(5) Uani d . 1 C
C16 .4284(2) -.17387(19) .1036(3) .0214(5) Uani d . 1 C
C17 .3040(3) -.1691(2) .0957(3) .0252(5) Uani d . 1 C
C18 .2291(2) -.0932(2) .1674(3) .0229(5) Uani d . 1 C
C19 .5161(3) -.2668(2) .0380(3) .0255(5) Uani d . 1 C
C20 .1014(3) -.1056(2) .1656(3) .0290(6) Uani d . 1 C
F1 -.46939(19) .60657(16) -.2961(2) .0558(6) Uani d . 1 F
F2 -.3560(2) .4474(2) -.3505(2) .0727(8) Uani d . 1 F
F3 -.4741(2) .46547(19) -.2298(2) .0560(6) Uani d . 1 F
F4 -.1092(3) .4364(2) .3547(2) .0642(6) Uani d . 1 F
F5 -.2236(2) .3463(2) .2347(2) .0687(7) Uani d . 1 F
F6 -.0028(2) .27520(18) .3020(2) .0629(6) Uani d . 1 F
F7 .7590(2) .09951(18) .2743(2) .0477(5) Uani d . 1 F
F8 .7762(2) .18098(19) .4620(2) .0614(7) Uani d . 1 F
F9 .85435(18) .00267(19) .4684(2) .0547(5) Uani d . 1 F
F10 .22478(18) .36426(13) .41889(17) .0373(4) Uani d . 1 F
F11 .40654(17) .31965(14) .60977(17) .0361(4) Uani d . 1 F
F12 .26784(17) .24268(14) .57041(17) .0338(4) Uani d . 1 F
F13 .53001(19) -.22466(14) -.06234(18) .0372(4) Uani d . 1 F
F14 .64350(16) -.32467(14) .13174(18) .0372(4) Uani d . 1 F
F15 .46121(17) -.33796(13) -.01825(19) .0353(4) Uani d . 1 F
F16 .1445(2) -.19755(17) .2434(2) .0514(5) Uani d . 1 F
F17 .02267(17) -.11661(15) .03777(18) .0384(4) Uani d . 1 F
F18 .02194(19) -.02037(17) .2123(2) .0481(5) Uani d . 1 F
H1 .183(3) .265(2) .139(3) .019(7) Uiso d . 1 H
H2 .342(3) .024(2) -.069(3) .017(6) Uiso d . 1 H
H3 .197(3) .140(3) -.267(3) .034(8) Uiso d . 1 H
H5A .037(6) .391(5) -.335(6) .11(2) Uiso d . 1 H
H5B -.068(5) .400(4) -.306(5) .073(14) Uiso d . 1 H
H5C -.028(5) .314(4) -.382(5) .074(14) Uiso d . 1 H
H7 -.310(3) .417(2) -.001(3) .027(8) Uiso d . 1 H
H12 .571(4) .224(3) .505(4) .046(10) Uiso d . 1 H
H17 .270(3) -.218(2) .047(3) .022(7) Uiso d . 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'
Cu Cu .3201 1.2651 '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'
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'
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
_geom_angle_publ_flag
O1 Cu1 O1 . 2_565 180.0 yes
O2 Cu1 O2 . 2_565 180.0 yes
O1 Cu1 O2 . . 92.21(7) yes
O1 Cu1 O2 . 2_565 87.79(7) yes
O1 Cu1 O2 2_565 2_565 92.21(7) no
O1 Cu1 O2 2_565 . 87.79(7) no
O1 Cu1 N1 . . 90.23(7) yes
O1 Cu1 N1 2_565 . 89.77(7) no
O2 Cu1 N1 . . 87.14(7) yes
O2 Cu1 N1 2_565 . 92.86(7) no
O2 Cu1 N1 2_565 2_565 87.14(7) no
O2 Cu1 N1 . 2_565 92.86(7) no
O1 Cu1 N1 . 2_565 89.77(7) no
O1 Cu1 N1 2_565 2_565 90.23(7) no
N1 Cu1 N1 . 2_565 180.0 ?
O3 Cu2 O4 . . 92.00(8) yes
O3 Cu2 O5 . . 86.24(7) yes
O3 Cu2 O6 . . 165.64(8) yes
O4 Cu2 O5 . . 169.08(8) yes
O4 Cu2 O6 . . 87.22(8) yes
O5 Cu2 O6 . . 91.82(7) yes
O3 Cu2 N2 . . 100.68(8) yes
O4 Cu2 N2 . . 95.99(8) yes
O5 Cu2 N2 . . 94.94(8) yes
O6 Cu2 N2 . . 93.66(7) yes
Cu1 O1 C6 . . 123.81(16) no
Cu1 O2 C8 . . 124.78(16) no
Cu2 O3 C11 . . 125.00(17) no
Cu2 O4 C13 . . 125.39(16) no
Cu2 O5 C16 . . 125.12(16) no
Cu2 O6 C18 . . 123.89(16) no
Cu1 N1 C1 . . 112.37(15) no
Cu1 N1 C4 . . 129.20(16) no
C1 N1 C4 . . 117.1(2) no
Cu2 N2 C1 . . 121.86(16) no
Cu2 N2 C2 . . 122.39(16) no
C1 N2 C2 . . 115.7(2) no
N1 C1 N2 . . 126.7(2) no
N2 C2 C3 . . 121.8(2) no
C2 C3 C4 . . 118.8(2) no
N1 C4 C3 . . 119.9(2) no
N1 C4 C5 . . 118.8(2) no
C3 C4 C5 . . 121.4(2) no
N1 C1 H1 . . 116.4(16) no
N2 C1 H1 . . 116.9(16) no
N2 C2 H2 . . 116.4(16) no
C3 C2 H2 . . 121.7(16) no
C2 C3 H3 . . 119(2) no
C4 C3 H3 . . 123(2) no
C4 C5 H5A . . 114(4) no
C4 C5 H5B . . 115(3) no
C4 C5 H5C . . 111(3) no
H5A C5 H5B . . 99(4) no
H5A C5 H5C . . 111(4) no
H5B C5 H5C . . 106(4) no
O1 C6 C7 . . 128.6(2) no
O1 C6 C9 . . 113.2(2) no
C7 C6 C9 . . 118.2(2) no
C6 C7 C8 . . 121.3(2) no
C6 C7 H7 . . 118.3(19) no
C8 C7 H7 . . 120.3(19) no
O2 C8 C7 . . 128.4(2) no
O2 C8 C10 . . 112.8(2) no
C7 C8 C10 . . 118.8(2) no
C6 C9 F1 . . 111.0(2) no
C6 C9 F2 . . 111.1(2) no
C6 C9 F3 . . 113.0(2) no
F1 C9 F2 . . 108.5(3) no
F1 C9 F3 . . 105.3(2) no
F2 C9 F3 . . 107.7(2) no
C8 C10 F4 . . 110.4(2) no
C8 C10 F5 . . 113.3(2) no
C8 C10 F6 . . 110.7(2) no
F4 C10 F5 . . 107.8(3) no
F4 C10 F6 . . 106.7(3) no
F5 C10 F6 . . 107.7(3) no
O3 C11 C12 . . 128.2(2) no
O3 C11 C14 . . 112.9(2) no
C12 C11 C14 . . 118.9(2) no
C11 C12 C13 . . 121.0(2) no
C11 C12 H12 . . 120(2) no
C13 C12 H12 . . 119(2) no
O4 C13 C12 . . 128.2(2) no
O4 C13 C15 . . 113.2(2) no
C12 C13 C15 . . 118.5(2) no
C11 C14 F7 . . 111.0(2) no
C11 C14 F9 . . 109.9(3) no
C11 C14 F8 . . 112.8(2) no
F7 C14 F8 . . 107.4(3) no
F7 C14 F9 . . 107.4(2) no
F8 C14 F9 . . 108.1(2) no
C13 C15 F10 . . 109.7(2) no
C13 C15 F11 . . 112.4(2) no
C13 C15 F12 . . 111.2(2) no
F10 C15 F11 . . 108.0(2) no
F10 C15 F12 . . 107.6(2) no
F11 C15 F12 . . 107.8(2) no
O5 C16 C17 . . 128.2(2) no
O5 C16 C19 . . 112.4(2) no
C17 C16 C19 . . 119.4(2) no
C16 C17 C18 . . 120.9(2) no
C16 C17 H17 . . 121.1(18) no
C18 C17 H17 . . 118.0(18) no
O6 C18 C17 . . 128.6(2) no
O6 C18 C20 . . 115.2(2) no
C17 C18 C20 . . 116.1(2) no
C16 C19 F13 . . 110.6(2) no
C16 C19 F14 . . 110.8(2) no
C16 C19 F15 . . 113.2(2) no
F13 C19 F14 . . 107.1(2) no
F13 C19 F15 . . 107.1(2) no
F14 C19 F15 . . 107.7(2) no
C18 C20 F16 . . 109.4(2) no
C18 C20 F17 . . 111.3(2) no
C18 C20 F18 . . 112.6(2) no
F16 C20 F17 . . 106.8(2) no
F16 C20 F18 . . 108.8(2) no
F17 C20 F18 . . 107.7(2) no
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 . 1.9715(17) yes
Cu1 O1 2_565 1.9715(17) no
Cu1 O2 . 1.9509(17) yes
Cu1 O2 2_565 1.9509(17) no
Cu1 N1 . 2.437(2) yes
Cu1 N1 2_565 2.437(2) no
Cu2 O3 . 1.9578(18) yes
Cu2 O4 . 1.9393(18) yes
Cu2 O5 . 1.9379(17) yes
Cu2 O6 . 1.9727(18) yes
Cu2 N2 . 2.225(2) yes
O1 C6 . 1.259(3) no
O2 C8 . 1.255(3) no
O3 C11 . 1.257(3) no
O4 C13 . 1.261(3) no
O5 C16 . 1.267(3) no
O6 C18 . 1.251(3) no
N1 C1 . 1.335(3) no
N1 C4 . 1.352(3) no
N2 C1 . 1.335(3) no
N2 C2 . 1.349(3) no
C2 C3 . 1.370(4) no
C3 C4 . 1.390(3) no
C4 C5 . 1.489(4) no
C6 C7 . 1.388(4) no
C6 C9 . 1.537(3) no
C7 C8 . 1.393(3) no
C8 C10 . 1.533(4) no
C9 F2 . 1.308(3) no
C9 F1 . 1.317(3) no
C9 F3 . 1.331(3) no
C10 F6 . 1.319(4) no
C10 F5 . 1.323(3) no
C10 F4 . 1.326(4) no
C11 C12 . 1.394(4) no
C11 C14 . 1.538(4) no
C12 C13 . 1.390(4) no
C13 C15 . 1.534(3) no
C14 F7 . 1.324(4) no
C14 F8 . 1.334(3) no
C14 F9 . 1.330(4) no
C15 F10 . 1.332(3) no
C15 F11 . 1.332(3) no
C15 F12 . 1.330(3) no
C16 C17 . 1.380(3) no
C16 C19 . 1.532(3) no
C17 C18 . 1.398(4) no
C18 C20 . 1.547(3) no
C19 F13 . 1.334(3) no
C19 F14 . 1.330(3) no
C19 F15 . 1.335(3) no
C20 F16 . 1.334(3) no
C20 F17 . 1.333(3) no
C20 F18 . 1.315(3) no
C1 H1 . .96(3) no
C2 H2 . .95(3) no
C3 H3 . .85(3) no
C5 H5A . .90(6) no
C5 H5B . .82(5) no
C5 H5C . .87(5) no
C7 H7 . .91(3) no
C12 H12 . .90(4) no
C17 H17 . .91(3) no
