#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/07/2010752.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_2010752
loop_
_publ_author_name
'Kani, Yoshiyuki'
'Tsuchimoto, Masanobu'
'Ohba, Shigeru'
'Tokii, Tadashi'
_publ_section_title
;catena-Poly[[tetrakis(μ-2,2-dimethylpropionato-O:O')dicopper(II)]-μ-dioxane-O:O']
 and
 catena-poly[[tetrakis(μ-3,3-dimethylbutyrato-O:O')dicopper(II)]-μ-dioxane-O,O']
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e80
_journal_page_last               e81
_journal_paper_doi               10.1107/S0108270100002304
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 (C6 H11 O2)4 (C4 H8 O2)]'
_chemical_formula_moiety         'C28 H52 Cu2 O10'
_chemical_formula_sum            'C28 H52 Cu2 O10'
_chemical_formula_weight         675.81
_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                113.300(10)
_cell_angle_beta                 108.920(10)
_cell_angle_gamma                84.640(10)
_cell_formula_units_Z            1
_cell_length_a                   10.0800(10)
_cell_length_b                   11.308(2)
_cell_length_c                   8.9520(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     885.8(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'teXsan (Molecular Structure Corporation, 1999)'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full .9990
_diffrn_measured_fraction_theta_max .9990
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .01
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5397
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.246
_exptl_absorpt_correction_T_max  .665
_exptl_absorpt_correction_T_min  .559
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .48
_refine_diff_density_min         -.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5155
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          .048
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00250|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .075
_reflns_number_gt                3998
_reflns_number_total             5156
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0224.cif
_cod_data_source_block           II
_cod_database_code               2010752
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_occupancy
_atom_site_type_symbol
Cu1 .47683(3) -.00999(3) .12658(3) .04156(9) Uani 1.00 Cu
O1 .5023(2) .1785(2) .2370(2) .0566(5) Uani 1.00 O
O2 .5393(3) .1953(2) .0127(3) .0622(6) Uani 1.00 O
O3 .2804(2) .0087(2) .0096(3) .0573(6) Uani 1.00 O
O4 .3195(2) .0239(2) -.2138(3) .0607(6) Uani 1.00 O
O5 .4197(2) -.0394(2) .3268(2) .0483(5) Uani 1.00 O
C1 .5297(3) .2428(2) .1626(3) .0510(6) Uani 1.00 C
C2 .5544(3) .3869(3) .2578(4) .0617(8) Uani 1.00 C
C3 .7072(4) .4326(3) .3426(6) .0780(10) Uani 1.00 C
C4 .7652(8) .3744(7) .4820(10) .197(3) Uani 1.00 C
C5 .7172(5) .5773(3) .4375(6) .0880(10) Uani 1.00 C
C6 .7944(7) .3900(6) .2320(10) .169(3) Uani 1.00 C
C7 .2405(3) .0256(3) -.1286(3) .0514(6) Uani 1.00 C
C8 .0878(3) .0515(3) -.1947(4) .0604(8) Uani 1.00 C
C9 .0553(3) .1953(3) -.1346(5) .0690(10) Uani 1.00 C
C10 .1290(6) .2627(6) -.2030(10) .132(3) Uani 1.00 C
C11 .1008(5) .2567(5) .0592(7) .115(2) Uani 1.00 C
C12 -.1034(4) .2051(5) -.2042(7) .104(2) Uani 1.00 C
C13 .3809(3) .0679(3) .4551(3) .0522(7) Uani 1.00 C
C14 .5077(3) .1312(2) .6046(3) .0528(7) Uani 1.00 C
H1 .5119 .4268 .1777 .0741 Uiso 1.00 H
H2 .5096 .4142 .3451 .0741 Uiso 1.00 H
H3 .7093 .4009 .5581 .2361 Uiso 1.00 H
H4 .7613 .2821 .4283 .2361 Uiso 1.00 H
H5 .8607 .4046 .5469 .2361 Uiso 1.00 H
H6 .8125 .6043 .5072 .1052 Uiso 1.00 H
H7 .6875 .6179 .3565 .1052 Uiso 1.00 H
H8 .6578 .6018 .5090 .1052 Uiso 1.00 H
H9 .7905 .2975 .1801 .2036 Uiso 1.00 H
H10 .7610 .4237 .1437 .2036 Uiso 1.00 H
H11 .8896 .4204 .2978 .2036 Uiso 1.00 H
H12 .0592 .0155 -.3176 .0725 Uiso 1.00 H
H13 .0347 .0099 -.1563 .0725 Uiso 1.00 H
H14 .2287 .2564 -.1591 .1587 Uiso 1.00 H
H15 .0993 .2230 -.3260 .1587 Uiso 1.00 H
H16 .1059 .3519 -.1680 .1587 Uiso 1.00 H
H17 .2005 .2515 .1041 .1379 Uiso 1.00 H
H18 .0763 .3456 .0951 .1379 Uiso 1.00 H
H19 .0542 .2123 .1011 .1379 Uiso 1.00 H
H20 -.1268 .2941 -.1682 .1251 Uiso 1.00 H
H21 -.1333 .1658 -.3270 .1251 Uiso 1.00 H
H22 -.1497 .1615 -.1610 .1251 Uiso 1.00 H
H23 .3364 .1293 .4071 .0627 Uiso 1.00 H
H24 .3167 .0384 .4933 .0627 Uiso 1.00 H
H25 .4790 .2000 .6918 .0634 Uiso 1.00 H
H26 .5695 .1653 .5679 .0634 Uiso 1.00 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu .320 1.265
;International Tables for Crystallography
(1992, Vol. C)
;
C C .003 .002
;International Tables for Crystallography
(1992, Vol. C)
;
H H .000 .000
;International Tables for Crystallography
(1992, Vol. C)
;
O O .011 .006
;International Tables for Crystallography
(1992, Vol. C)
;
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
Cu1 Cu1 O1 2_655 . 86.30(10) no
Cu1 Cu1 O2 2_655 2_655 84.50(10) no
Cu1 Cu1 O3 2_655 . 84.80(10) no
Cu1 Cu1 O4 2_655 2_655 85.80(10) no
Cu1 Cu1 O5 2_655 . 174.60(10) no
O1 Cu1 O2 . 2_655 170.70(10) yes
O1 Cu1 O3 . . 89.40(10) no
O1 Cu1 O4 . 2_655 89.30(10) no
O1 Cu1 O5 . . 97.40(10) no
O2 Cu1 O3 2_655 . 90.80(10) no
O2 Cu1 O4 2_655 2_655 89.10(10) no
O2 Cu1 O5 2_655 . 91.90(10) no
O3 Cu1 O4 . 2_655 170.50(10) yes
O3 Cu1 O5 . . 91.20(10) no
O4 Cu1 O5 2_655 . 98.30(10) no
Cu1 O1 C1 . . 121.1(2) no
Cu1 O2 C1 2_655 . 123.4(2) no
Cu1 O3 C7 . . 123.1(2) no
Cu1 O4 C7 2_655 . 121.5(2) no
Cu1 O5 C13 . . 119.70(10) no
Cu1 O5 C14 . 2_656 119.70(10) no
C13 O5 C14 . 2_656 111.1(2) no
O1 C1 O2 . . 124.7(2) yes
O1 C1 C2 . . 118.4(2) no
O2 C1 C2 . . 116.9(2) no
C1 C2 C3 . . 115.0(3) no
C1 C2 H1 . . 108.1 no
C1 C2 H2 . . 108.1 no
C3 C2 H1 . . 108.1 no
C3 C2 H2 . . 108.1 no
H1 C2 H2 . . 109.5 no
C2 C3 C4 . . 105.1(4) no
C2 C3 C5 . . 109.7(3) no
C2 C3 C6 . . 115.7(4) no
C4 C3 C5 . . 106.3(4) no
C4 C3 C6 . . 107.5(6) no
C5 C3 C6 . . 112.0(4) no
C3 C4 H3 . . 109.5 no
C3 C4 H4 . . 109.6 no
C3 C4 H5 . . 109.6 no
H3 C4 H4 . . 109.4 no
H3 C4 H5 . . 109.3 no
H4 C4 H5 . . 109.5 no
C3 C5 H6 . . 109.5 no
C3 C5 H7 . . 109.5 no
C3 C5 H8 . . 109.5 no
H6 C5 H7 . . 109.4 no
H6 C5 H8 . . 109.5 no
H7 C5 H8 . . 109.4 no
C3 C6 H9 . . 109.4 no
C3 C6 H10 . . 109.5 no
C3 C6 H11 . . 109.4 no
H9 C6 H10 . . 109.6 no
H9 C6 H11 . . 109.4 no
H10 C6 H11 . . 109.5 no
O3 C7 O4 . . 124.6(3) yes
O3 C7 C8 . . 117.2(2) no
O4 C7 C8 . . 118.2(2) no
C7 C8 C9 . . 114.1(2) no
C7 C8 H12 . . 108.3 no
C7 C8 H13 . . 108.3 no
C9 C8 H12 . . 108.3 no
C9 C8 H13 . . 108.3 no
H12 C8 H13 . . 109.5 no
C8 C9 C10 . . 110.0(4) no
C8 C9 C11 . . 110.1(3) no
C8 C9 C12 . . 107.7(3) no
C10 C9 C11 . . 110.4(4) no
C10 C9 C12 . . 109.8(4) no
C11 C9 C12 . . 108.9(3) no
C9 C10 H14 . . 109.4 no
C9 C10 H15 . . 109.5 no
C9 C10 H16 . . 109.4 no
H14 C10 H15 . . 109.5 no
H14 C10 H16 . . 109.4 no
H15 C10 H16 . . 109.5 no
C9 C11 H17 . . 109.5 no
C9 C11 H18 . . 109.4 no
C9 C11 H19 . . 109.5 no
H17 C11 H18 . . 109.4 no
H17 C11 H19 . . 109.6 no
H18 C11 H19 . . 109.5 no
C9 C12 H20 . . 109.5 no
C9 C12 H21 . . 109.5 no
C9 C12 H22 . . 109.4 no
H20 C12 H21 . . 109.5 no
H20 C12 H22 . . 109.4 no
H21 C12 H22 . . 109.5 no
O5 C13 C14 . . 110.6(2) no
O5 C13 H23 . . 109.2 no
O5 C13 H24 . . 109.2 no
C14 C13 H23 . . 109.2 no
C14 C13 H24 . . 109.2 no
H23 C13 H24 . . 109.5 no
O5 C14 C13 2_656 . 110.2(2) no
O5 C14 H25 2_656 . 109.3 no
O5 C14 H26 2_656 . 109.3 no
C13 C14 H25 . . 109.3 no
C13 C14 H26 . . 109.3 no
H25 C14 H26 . . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 Cu1 . 2_655 2.5530(10) yes
Cu1 O1 . . 1.964(2) yes
Cu1 O2 . 2_655 1.959(2) yes
Cu1 O3 . . 1.953(2) yes
Cu1 O4 . 2_655 1.961(2) yes
Cu1 O5 . . 2.198(2) yes
O1 C1 . . 1.260(3) yes
O2 C1 . . 1.266(3) yes
O3 C7 . . 1.257(3) yes
O4 C7 . . 1.263(3) yes
O5 C13 . . 1.430(3) no
O5 C14 . 2_656 1.435(3) no
C1 C2 . . 1.510(4) no
C2 C3 . . 1.515(5) no
C2 H1 . . .960 no
C2 H2 . . .960 no
C3 C4 . . 1.564(8) no
C3 C5 . . 1.512(4) no
C3 C6 . . 1.450(7) no
C4 H3 . . .961 no
C4 H4 . . .960 no
C4 H5 . . .960 no
C5 H6 . . .960 no
C5 H7 . . .960 no
C5 H8 . . .960 no
C6 H9 . . .960 no
C6 H10 . . .959 no
C6 H11 . . .961 no
C7 C8 . . 1.505(4) no
C8 C9 . . 1.537(5) no
C8 H12 . . .960 no
C8 H13 . . .960 no
C9 C10 . . 1.511(6) no
C9 C11 . . 1.515(6) no
C9 C12 . . 1.528(5) no
C10 H14 . . .961 no
C10 H15 . . .959 no
C10 H16 . . .961 no
C11 H17 . . .960 no
C11 H18 . . .961 no
C11 H19 . . .959 no
C12 H20 . . .960 no
C12 H21 . . .960 no
C12 H22 . . .961 no
C13 C14 . . 1.497(4) no
C13 H23 . . .960 no
C13 H24 . . .960 no
C14 H25 . . .960 no
C14 H26 . . .960 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cu1 Cu1 2.5526(5) 2_655
O2 C14 3.341(3) 1_554
O4 C14 3.421(3) 1_554
O4 C13 3.440(3) 1_554
O5 C12 3.479(5) 2_555
