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_2002090
_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
_space_group_IT_number           6
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P -2'
_symmetry_space_group_name_H-M   'P 1 1 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            3
_cell_length_a                   18.246(2)
_cell_length_b                   18.246(2)
_cell_length_c                   11.303(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3258.8(8)
_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  0.017
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2816
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.972-1.020
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_density_meas      1.22(2)
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.43
_refine_ls_goodness_of_fit_obs   3.50
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1420
_refine_ls_R_factor_obs          0.077
_refine_ls_shift/esd_max         0.36
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [\s^2^(|F~o~|)+(0.015|F~o~|)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.105
_reflns_number_observed          1420
_reflns_number_total             2685
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            as1018.cif
_cod_data_source_block           as1018_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'[\s^2^(|F~o~|)+(0.015|F~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~|)+(0.015|F~o~|)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3258.7(7)
_cod_original_sg_symbol_Hall     'P 31 2"'
_cod_original_sg_symbol_H-M      'P 31 2 1 (or P 32 2 1)'
_cod_database_code               2002090