#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/12/2011211.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_2011211
loop_
_publ_author_name
'Kani, Yoshiyuki'
'Tsuchimoto, Masanobu'
'Ohba, Shigeru'
'Matsushima, Hideaki'
'Tokii, Tadashi'
_publ_section_title
;catena-Poly[[tetrakis(μ-3,3-dimethylbutyrato-O:O')dicopper(II)]-μ-3,3-dimethylbutyrato-O:O'-[bis(2,6-dimethylpyridine-N)copper(II)]-μ-3,3-dimethylbutyrato-O:O']
 and
 tetrakis(μ-2,2-dimethylpropanoato-O:O')bis[(2,6-dimethylpyridine-N)copper(II)]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              923
_journal_page_last               925
_journal_paper_doi               10.1107/S0108270100006697
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 (C5 H9 O2)4 (C7 H9 N)2]'
_chemical_formula_sum            'C34 H54 Cu2 N2 O8'
_chemical_formula_weight         745.90
_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                107.66(4)
_cell_angle_beta                 97.15(4)
_cell_angle_gamma                61.82(3)
_cell_formula_units_Z            1
_cell_length_a                   10.986(4)
_cell_length_b                   11.195(5)
_cell_length_c                   9.564(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     987.7(8)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .047
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4761
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        4.1
_diffrn_standards_interval_count 150
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  .844
_exptl_absorpt_correction_T_min  .803
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .74
_refine_diff_density_min         -.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4524
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/{σ²Fo² + [0.1(Fo² + 2Fc²)/3]²}'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .152
_reflns_number_gt                3449
_reflns_number_total             4524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            gd1098.cif
_cod_data_source_block           II
_cod_original_formula_sum        'C34 H54 Cu2 N2 O8 '
_cod_database_code               2011211
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 -.01511(4) .40360(4) .04544(4) .04390(10) Uani 1.00 Cu
O1 -.1781(3) .5732(3) .1470(3) .0629(7) Uani 1.00 O
O2 -.1534(3) .7324(2) .0759(3) .0632(7) Uani 1.00 O
O3 -.1197(3) .3867(3) -.1353(3) .0679(8) Uani 1.00 O
O4 -.0968(3) .5465(3) -.2065(3) .0684(8) Uani 1.00 O
N1 -.0467(3) .2424(3) .1297(3) .0603(9) Uani 1.00 N
C1 -.2134(3) .6970(3) .1469(3) .0523(8) Uani 1.00 C
C2 -.3373(4) .8138(4) .2429(5) .0760(10) Uani 1.00 C
C3A -.4150(10) .9370(10) .1760(10) .109(4) Uani .50 C
C3B -.3840(10) .9600(10) .2360(10) .104(4) Uani .50 C
C4A -.269(2) .873(2) .387(2) .149(6) Uani .50 C
C4B -.285(2) .813(2) .400(2) .221(10) Uani .50 C
C5A -.4130(10) .767(2) .312(2) .156(6) Uani .50 C
C5B -.4480(10) .7730(10) .245(2) .170(6) Uani .50 C
C6 -.1404(3) .4580(4) -.2219(4) .0582(9) Uani 1.00 C
C7 -.2276(5) .4388(5) -.3566(4) .0830(10) Uani 1.00 C
C8A -.360(2) .589(2) -.339(2) .131(5) Uani .50 C
C8B -.374(2) .535(2) -.304(2) .180(8) Uani .50 C
C9A -.1550(10) .4250(10) -.4910(10) .095(3) Uani .50 C
C9B -.218(2) .490(2) -.475(2) .164(8) Uani .50 C
C10A -.283(2) .337(2) -.363(2) .129(6) Uani .50 C
C10B -.2140(10) .2860(10) -.407(2) .121(5) Uani .50 C
C11 .0619(5) .1413(4) .1795(4) .0740(10) Uani 1.00 C
C12 .0482(7) .0351(5) .2150(6) .103(2) Uani 1.00 C
C13 -.0786(9) .0358(7) .1989(7) .122(3) Uani 1.00 C
C14 -.1861(7) .1379(6) .1553(6) .107(2) Uani 1.00 C
C15 -.1712(5) .2421(5) .1203(4) .0750(10) Uani 1.00 C
C16 .1960(5) .1425(5) .1934(6) .098(2) Uani 1.00 C
C17 -.2912(5) .3521(6) .0704(6) .098(2) Uani 1.00 C
H1A -.3501 .9636 .1514 .1026 Uiso .50 H
H1B -.3072 .9812 .2555 .0988 Uiso .50 H
H2A -.4590 .9091 .0877 .1026 Uiso .50 H
H2B -.4177 .9678 .1397 .0988 Uiso .50 H
H3A -.4826 1.0155 .2445 .1026 Uiso .50 H
H3B -.4560 1.0250 .3077 .0988 Uiso .50 H
H4A -.2113 .7973 .4304 .1285 Uiso .50 H
H4B -.2536 .7204 .4106 .1803 Uiso .50 H
H5A -.2134 .9090 .3620 .1285 Uiso .50 H
H5B -.2110 .8372 .4166 .1803 Uiso .50 H
H6A -.3400 .9466 .4567 .1285 Uiso .50 H
H6B -.3596 .8803 .4686 .1803 Uiso .50 H
H7A -.4792 .8461 .3823 .1169 Uiso .50 H
H7B -.5152 .8422 .3189 .1160 Uiso .50 H
H8A -.4634 .7278 .2361 .1169 Uiso .50 H
H8B -.4924 .7693 .1496 .1160 Uiso .50 H
H9A -.3509 .6966 .3565 .1169 Uiso .50 H
H9B -.4085 .6826 .2607 .1160 Uiso .50 H
H10A -.3314 .6602 -.3241 .1236 Uiso .50 H
H10B -.3884 .6304 -.2716 .1596 Uiso .50 H
H11A -.4143 .5866 -.4258 .1236 Uiso .50 H
H11B -.4352 .5252 -.3826 .1596 Uiso .50 H
H12A -.4153 .6100 -.2558 .1236 Uiso .50 H
H12B -.3923 .5101 -.2239 .1596 Uiso .50 H
H13A -.0716 .3362 -.5131 .0953 Uiso .50 H
H13B -.1263 .4342 -.5183 .1628 Uiso .50 H
H14A -.2146 .4279 -.5730 .0953 Uiso .50 H
H14B -.2838 .4821 -.5484 .1628 Uiso .50 H
H15A -.1314 .5007 -.4702 .0953 Uiso .50 H
H15B -.2363 .5866 -.4369 .1628 Uiso .50 H
H16A -.3330 .3656 -.2744 .1302 Uiso .50 H
H16B -.2354 .2656 -.3251 .1136 Uiso .50 H
H17A -.3418 .3352 -.4456 .1302 Uiso .50 H
H17B -.2770 .2800 -.4843 .1136 Uiso .50 H
H18A -.2064 .2436 -.3744 .1302 Uiso .50 H
H18B -.1212 .2191 -.4412 .1136 Uiso .50 H
H19 .1256 -.0362 .2503 .1211 Uiso 1.00 H
H20 -.0878 -.0381 .2207 .1419 Uiso 1.00 H
H21 -.2735 .1373 .1465 .1315 Uiso 1.00 H
H22 .2627 .0658 .2301 .1191 Uiso 1.00 H
H23 .2270 .1330 .0992 .1191 Uiso 1.00 H
H24 .1865 .2304 .2605 .1191 Uiso 1.00 H
H25 -.3092 .4429 .1357 .1168 Uiso 1.00 H
H26 -.2731 .3485 -.0271 .1168 Uiso 1.00 H
H27 -.3706 .3369 .0691 .1168 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)
;
N N .006 .003
;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_565 . 81.80(10) no
Cu1 Cu1 O2 2_565 2_565 83.70(10) no
Cu1 Cu1 O3 2_565 . 84.20(10) no
Cu1 Cu1 O4 2_565 2_565 81.10(10) no
Cu1 Cu1 N1 2_565 . 178.20(10) no
O1 Cu1 O2 . 2_565 165.50(10) yes
O1 Cu1 O3 . . 90.70(10) no
O1 Cu1 O4 . 2_565 88.10(10) no
O1 Cu1 N1 . . 96.40(10) no
O2 Cu1 O3 2_565 . 87.10(10) no
O2 Cu1 O4 2_565 2_565 90.40(10) no
O2 Cu1 N1 2_565 . 98.10(10) no
O3 Cu1 O4 . 2_565 165.30(10) yes
O3 Cu1 N1 . . 96.20(10) no
O4 Cu1 N1 2_565 . 98.50(10) no
Cu1 O1 C1 . . 126.0(2) no
Cu1 O2 C1 2_565 . 123.2(2) no
Cu1 O3 C6 . . 123.0(2) no
Cu1 O4 C6 2_565 . 126.6(2) no
Cu1 N1 C11 . . 120.4(3) no
Cu1 N1 C15 . . 121.1(3) no
C11 N1 C15 . . 118.4(4) no
O1 C1 O2 . . 125.2(3) yes
O1 C1 C2 . . 117.2(3) no
O2 C1 C2 . . 117.5(3) no
C1 C2 C3A . . 110.7(3) no
C1 C2 C3B . . 116.9(3) no
C1 C2 C4A . . 103.3(3) no
C1 C2 C4B . . 103.2(3) no
C1 C2 C5A . . 115.8(3) no
C1 C2 C5B . . 112.8(3) no
C3A C2 C4A . . 104.9(3) no
C3A C2 C5A . . 120.7(3) no
C3B C2 C4B . . 105.4(3) no
C3B C2 C5B . . 116.5(3) no
C4A C2 C5A . . 98.2(3) no
C4B C2 C5B . . 98.9(2) no
C2 C3A H1A . . 109.4 no
C2 C3A H2A . . 109.7 no
C2 C3A H3A . . 109.6 no
H1A C3A H2A . . 109.0 no
H1A C3A H3A . . 109.6 no
H2A C3A H3A . . 109.6 no
C2 C3B H1B . . 109.2 no
C2 C3B H2B . . 109.5 no
C2 C3B H3B . . 109.1 no
H1B C3B H2B . . 109.7 no
H1B C3B H3B . . 109.9 no
H2B C3B H3B . . 109.5 no
C2 C4A H4A . . 109.2 no
C2 C4A H5A . . 110.0 no
C2 C4A H6A . . 109.6 no
H4A C4A H5A . . 109.4 no
H4A C4A H6A . . 109.1 no
H5A C4A H6A . . 109.6 no
C2 C4B H4B . . 108.9 no
C2 C4B H5B . . 109.5 no
C2 C4B H6B . . 108.9 no
H4B C4B H5B . . 110.2 no
H4B C4B H6B . . 109.4 no
H5B C4B H6B . . 110.0 no
C2 C5A H7A . . 109.9 no
C2 C5A H8A . . 108.7 no
C2 C5A H9A . . 110.2 no
H7A C5A H8A . . 108.1 no
H7A C5A H9A . . 111.1 no
H8A C5A H9A . . 108.8 no
C2 C5B H7B . . 109.4 no
C2 C5B H8B . . 108.6 no
C2 C5B H9B . . 109.6 no
H7B C5B H8B . . 108.7 no
H7B C5B H9B . . 111.2 no
H8B C5B H9B . . 109.2 no
O3 C6 O4 . . 125.1(3) yes
O3 C6 C7 . . 118.1(4) no
O4 C6 C7 . . 116.8(3) no
C6 C7 C8A . . 105.7(3) no
C6 C7 C8B . . 105.0(3) no
C6 C7 C9A . . 108.5(3) no
C6 C7 C9B . . 116.6(3) no
C6 C7 C10A . . 113.7(3) no
C6 C7 C10B . . 111.3(3) no
C8A C7 C9A . . 101.6(3) no
C8A C7 C10A . . 105.8(3) no
C8B C7 C9B . . 102.0(3) no
C8B C7 C10B . . 105.8(3) no
C9A C7 C10A . . 120.0(3) no
C9B C7 C10B . . 114.5(3) no
C7 C8A H10A . . 109.5 no
C7 C8A H11A . . 109.5 no
C7 C8A H12A . . 109.1 no
H10A C8A H11A . . 109.9 no
H10A C8A H12A . . 109.6 no
H11A C8A H12A . . 109.2 no
C7 C8B H10B . . 109.7 no
C7 C8B H11B . . 109.6 no
C7 C8B H12B . . 109.2 no
H10B C8B H11B . . 109.9 no
H10B C8B H12B . . 109.5 no
H11B C8B H12B . . 108.9 no
C7 C9A H13A . . 109.5 no
C7 C9A H14A . . 109.5 no
C7 C9A H15A . . 109.3 no
H13A C9A H14A . . 109.4 no
H13A C9A H15A . . 109.5 no
H14A C9A H15A . . 109.7 no
C7 C9B H13B . . 109.5 no
C7 C9B H14B . . 109.6 no
C7 C9B H15B . . 109.4 no
H13B C9B H14B . . 109.2 no
H13B C9B H15B . . 109.4 no
H14B C9B H15B . . 109.7 no
C7 C10A H16A . . 109.4 no
C7 C10A H17A . . 109.3 no
C7 C10A H18A . . 109.3 no
H16A C10A H17A . . 110.0 no
H16A C10A H18A . . 109.7 no
H17A C10A H18A . . 109.2 no
C7 C10B H16B . . 109.4 no
C7 C10B H17B . . 109.7 no
C7 C10B H18B . . 109.6 no
H16B C10B H17B . . 109.6 no
H16B C10B H18B . . 109.2 no
H17B C10B H18B . . 109.5 no
N1 C11 C12 . . 121.1(5) no
N1 C11 C16 . . 118.9(4) no
C12 C11 C16 . . 120.0(5) no
C11 C12 C13 . . 118.6(5) no
C11 C12 H19 . . 120.6 no
C13 C12 H19 . . 120.7 no
C12 C13 C14 . . 120.2(5) no
C12 C13 H20 . . 118.9 no
C14 C13 H20 . . 120.9 no
C13 C14 C15 . . 120.6(6) no
C13 C14 H21 . . 118.8 no
C15 C14 H21 . . 120.6 no
N1 C15 C14 . . 121.0(5) no
N1 C15 C17 . . 119.7(4) no
C14 C15 C17 . . 119.3(5) no
C11 C16 H22 . . 109.9 no
C11 C16 H23 . . 109.8 no
C11 C16 H24 . . 109.4 no
H22 C16 H23 . . 109.4 no
H22 C16 H24 . . 109.2 no
H23 C16 H24 . . 109.1 no
C15 C17 H25 . . 109.6 no
C15 C17 H26 . . 109.6 no
C15 C17 H27 . . 109.5 no
H25 C17 H26 . . 109.4 no
H25 C17 H27 . . 109.5 no
H26 C17 H27 . . 109.2 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_565 2.7220(10) yes
Cu1 O1 . . 1.964(2) yes
Cu1 O2 . 2_565 1.973(2) yes
Cu1 O3 . . 1.964(2) yes
Cu1 O4 . 2_565 1.962(3) yes
Cu1 N1 . . 2.360(3) yes
O1 C1 . . 1.250(4) no
O2 C1 . . 1.256(4) no
O3 C6 . . 1.248(4) no
O4 C6 . . 1.255(4) no
N1 C11 . . 1.357(5) no
N1 C15 . . 1.360(5) no
C1 C2 . . 1.519(4) no
C2 C3A . . 1.526(4) no
C2 C3B . . 1.490(4) no
C2 C4A . . 1.602(5) no
C2 C4B . . 1.541(5) no
C2 C5A . . 1.470(4) no
C2 C5B . . 1.491(4) no
C3A H1A . . .963 no
C3A H2A . . .963 no
C3A H3A . . .956 no
C3B H1B . . .956 no
C3B H2B . . .961 no
C3B H3B . . .959 no
C4A H4A . . .964 no
C4A H5A . . .957 no
C4A H6A . . .961 no
C4B H4B . . .959 no
C4B H5B . . .952 no
C4B H6B . . .962 no
C5A H7A . . .955 no
C5A H8A . . .982 no
C5A H9A . . .946 no
C5B H7B . . .953 no
C5B H8B . . .976 no
C5B H9B . . .947 no
C6 C7 . . 1.530(5) no
C7 C8A . . 1.600(5) no
C7 C8B . . 1.494(5) no
C7 C9A . . 1.526(5) no
C7 C9B . . 1.450(5) no
C7 C10A . . 1.509(5) no
C7 C10B . . 1.566(5) no
C8A H10A . . .955 no
C8A H11A . . .959 no
C8A H12A . . .964 no
C8B H10B . . .953 no
C8B H11B . . .961 no
C8B H12B . . .966 no
C9A H13A . . .962 no
C9A H14A . . .959 no
C9A H15A . . .958 no
C9B H13B . . .963 no
C9B H14B . . .960 no
C9B H15B . . .957 no
C10A H16A . . .955 no
C10A H17A . . .960 no
C10A H18A . . .963 no
C10B H16B . . .961 no
C10B H17B . . .958 no
C10B H18B . . .962 no
C11 C12 . . 1.407(6) no
C11 C16 . . 1.468(7) no
C12 C13 . . 1.378(9) no
C12 H19 . . .961 no
C13 C14 . . 1.329(9) no
C13 H20 . . .963 no
C14 C15 . . 1.390(7) no
C14 H21 . . .957 no
C15 C17 . . 1.466(7) no
C16 H22 . . .960 no
C16 H23 . . .961 no
C16 H24 . . .963 no
C17 H25 . . .958 no
C17 H26 . . .962 no
C17 H27 . . .961 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cu1 Cu1 2.7223(7) 2_565
N1 C13 3.544(7) 2_555
C11 C13 3.540(8) 2_555
C11 C14 3.589(7) 2_555
C12 C15 3.580(6) 2_555
