Dimeric copper(II) 2,2-dimethylpropanoate adducts with 3- or 4-picoline
Fujita, T.; Ohba, S.; Tokii, T.; Kato, M.; Acta Crystallographica Section C 49 (1993) 144–147; doi:10.1107/S0108270192009107

data_2002091
_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       \q-2\q
_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 = [\s^2^(F~o~)+(0.015F~o~)^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
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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