Dimeric copper(II) 3,3-dimethylbutyrate adducts with ethanol, 2-methylpyridine, 3-methylpyridine, 4-methylpyridine and 3,3-dimethylbutyric acid
Goto, Masato; Kani, Yoshiyuki; Tsuchimoto, Masanobu; Ohba, Shigeru; Matsushima, Hideaki; Tokii, Tadashi; Acta Crystallographica, Section C: Crystal Structure Communications 56 (2000) 7–11; doi:10.1107/s0108270199012172

data_2010548
_publ_section_title
;
 Dimeric copper(II) 3,3-dimethylbutyrate adducts with ethanol,
 2-methylpyridine, 3-methylpyridine, 4-methylpyridine and
 3,3-dimethylbutyric acid
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              7
_journal_page_last               11
_journal_paper_doi               10.1107/s0108270199012172
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 (C6 H11 O2 )4 (C2 H6 O)2 ], 2C2 H6 O'
_chemical_formula_moiety         'C32 H68 Cu2 O12'
_chemical_formula_structural     '(Cu2 (C6 H11 O2)4 (C2 H6 O1)2) (C2 H6 O1)2'
_chemical_formula_sum            'C32 H68 Cu2 O12'
_chemical_formula_weight         771.98
_chemical_name_systematic
;
tetrakis(\m-3,3-dimethylbutyrato-O:O')di(ethanol-O)dicopper(II) diethanol
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'International Tables Vol.IV (1974)'
_cell_angle_alpha                105.430(10)
_cell_angle_beta                 106.500(10)
_cell_angle_gamma                88.430(10)
_cell_formula_units_Z            1
_cell_length_a                   10.765(2)
_cell_length_b                   10.923(2)
_cell_length_c                   9.8200(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1065.8(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control System'
_computing_data_collection
'MSC/AFC Diffractometer Control System (Molecular Structure Corporation, 1993)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution    'CRYSTAN-GM (Edwards et al., 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .012
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5151
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  .822
_exptl_absorpt_correction_T_min  .569
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             414
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         1.23
_refine_diff_density_min         -.91
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.44
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     182
_refine_ls_number_reflns         3646
_refine_ls_R_factor_gt           .076
_refine_ls_shift/esd_mean        .0066
_refine_ls_shift/su_max          .03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.000225F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .077
_reflns_number_gt                3646
_reflns_number_total             4888
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            oa1094.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 17 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               2010548