A Dimeric Copper(II) 4-Chlorophenoxyisobutyrate Adduct with Methanol and a Monomeric Copper(II) 4-Chlorophenoxyisobutyrate Adduct with Pyridine
Kani, Yoshiyuki; Ohba, Shigeru; Matsushima, Hideaki; Tokii, Tadashi; Acta Crystallographica Section C 54 (1998) 193–195; doi:10.1107/S0108270197012973

data_2007026
_publ_section_title
;
 A Dimeric Copper(II) 4-Chlorophenoxyisobutyrate Adduct with Methanol
 and a Monomeric Copper(II) 4-Chlorophenoxyisobutyrate Adduct with
 Pyridine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              193
_journal_page_last               195
_journal_paper_doi               10.1107/S0108270197012973
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C10 H10 Cl O3)2 (C5 H5 N)2]'
_chemical_formula_moiety         'C30 H30 Cl2 Cu N2 O6'
_chemical_formula_structural     '(Cu (C10 H10 Cl O3)2) (C5 H5 N)2'
_chemical_formula_sum            'C30 H30 Cl2 Cu N2 O6'
_chemical_formula_weight         649.03
_chemical_name_systematic
;
trans-bis(pyridine)bis(4-chlorophenoxyisobutyrato-O,O')copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.38(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   6.728(2)
_cell_length_b                   16.9580(10)
_cell_length_c                   13.388(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1497.5(5)
_computing_cell_refinement       'AFC/MSC Diffractometer Control System'
_computing_data_collection
'AFC/MSC Diffractometer Control System (Rigaku 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     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3815
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.678
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             670
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2674
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.0007
_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_obs         .048
_reflns_number_observed          2674
_reflns_number_total             3429
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            ln1037.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21 time.

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 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               2007026