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_2007025
_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 (C H4 O)] , 2C H3 O H'
_chemical_formula_moiety         'C42 H48 Cl4 Cu2 O14, (C H4 O)2'
_chemical_formula_structural
;
(Cu2 (C10 H10 Cl O3)4 (C H4 O)2) (C H4 O)2
;
_chemical_formula_sum            'C44 H56 Cl4 Cu2 O16'
_chemical_formula_weight         1109.82
_chemical_name_systematic
;
dimethanolatotetrakis(\m-4-chlorophenoxyisobutyrato-O:O')dicopper(II)
dimethanol 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           IntTabIV
_cell_angle_alpha                104.480(10)
_cell_angle_beta                 105.070(10)
_cell_angle_gamma                88.530(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6720(10)
_cell_length_b                   15.698(2)
_cell_length_c                   9.040(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1282.1(4)
_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  0.014
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6248
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.102
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.15
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4680
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.0063
_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         .042
_reflns_number_observed          4680
_reflns_number_total             5897
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            ln1037.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 33 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_cell_volume        1282.1(3)
_cod_database_code               2007025