#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/20/2002091.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_2002091
loop_
_publ_author_name
'Fujita, T.'
'Ohba, S.'
'Tokii, T.'
'Kato, M.'
_publ_section_title
;
 Dimeric copper(II) 2,2-dimethylpropanoate adducts with 3- or
 4-picoline
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              144
_journal_page_last               147
_journal_paper_doi               10.1107/S0108270192009107
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C32 H50 Cu2 N2 O8, C6 H6'
_chemical_formula_sum            'C38 H56 Cu2 N2 O8'
_chemical_formula_weight         795.64
_symmetry_cell_setting           'rhombohedral (hexagonal setting)'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            9
_cell_length_a                   31.902(4)
_cell_length_b                   31.902(4)
_cell_length_c                   11.111(2)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     9793(2)
_diffrn_measurement_device       'Rigaku AFC-5 four-circle'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2370
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.803-1.000
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_meas      1.20(2)
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   3.51
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     146
_refine_ls_number_reflns         905
_refine_ls_R_factor_obs          0.072
_refine_ls_shift/esd_max         0.36
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(Fₒ)+(0.015Fₒ)²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.094
_reflns_number_observed          905
_reflns_number_total             2245
_reflns_observed_criterion       F~o~>3\s(F~o~)
_cod_data_source_file            as1018.cif
_cod_data_source_block           as1018_structure_2_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(F~o~)+(0.015F~o~)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = [\s^2^(F~o~)+(0.015F~o~)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9793(3)
_cod_original_sg_symbol_H-M      'R -3 m '
_cod_database_code               2002091
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .45850(10) .0 .5000
O(1) .4453(2) -.0388(3) .6479(7)
O(2) .4955(2) .0614(3) .5882(7)
N .3919(4) .0 .5000
C(1) .47370(10) -.0525 .6895(14)
C(2) .45620(10) -.0877 .7948(15)
C(3) .47300(10) -.0540 .901(2)
C(4) .4040(5) -.1102(7) .814(2)
C(5) .53960(10) .0791 .6125(14)
C(6) .56500(10) .1301 .6696(17)
C(7) .55880(10) .1176 .8069(18)
C(8) .5353(6) .1570(5) .638(2)
C(9) .3895(4) .0404(4) .4827(11)
C(10) .3480(4) .0435(4) .4822(11)
C(11) .3054(4) .0 .5000
C(12) .2563(5) .0 .5000
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N Cu O(1) . 95.8(4) yes
N Cu O(2) . 95.9(4) yes
O(1) Cu O(2) . 92.5(3) yes
O(1) Cu O(1) 3 168.5(4) yes
O(1) Cu O(2) 3 86.3(3) yes
O(2) Cu O(2) 3 168.3(4) yes
O(1) C(1) O(1) 2 124.1(11) yes
O(2) C(5) O(2) 2 127.1(8) yes
Cu O(1) C(1) . 123.5(5) yes
Cu O(2) C(5) . 122.3(7) yes
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
Cu Cu 2 2.648(5) yes
Cu O(1) . 1.972(8) yes
Cu O(2) . 1.969(8) yes
Cu N . 2.125(13) yes
O(1) C(1) . 1.273(11) yes
O(2) C(5) . 1.255(7) yes
N C(9) . 1.343(16) no
C(1) C(2) . 1.521(18) no
C(2) C(3) . 1.50(2) no
C(2) C(4) . 1.462(15) no
C(5) C(6) . 1.544(10) no
C(6) C(7) . 1.56(3) no
C(6) C(8) . 1.61(2) no
C(9) C(10) . 1.38(2) no
C(10) C(11) . 1.388(11) no
C(11) C(12) . 1.57(2) no
