Structures and Magnetic Properties of Dimeric Copper(II) Benzoylformates
Harada, A.; Tsuchimoto, M.; Ohba, S.; Iwasawa, K.; Tokii, T.; Acta Crystallographica Section B 53 (1997) 654–661; doi:10.1107/S0108768197006435

data_2101885
_publ_section_title
;
 Structures and Magnetic Properties of Dimeric Copper(II)
 Benzoylformates
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              654
_journal_page_last               661
_journal_paper_doi               10.1107/S0108768197006435
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety
;
'(C7 H10 N1 1+)2, C32 H20 Cl2 Cu2 O12 2-, (C6 H6)2'
;
_chemical_formula_structural
;
'(C7 H10 N1)2 (Cu2 (C8 H5 O3)4 Cl2) (C6 H6)2'
;
_chemical_formula_sum            'C58 H52 Cl2 Cu2 N2 O12'
_chemical_formula_weight         1167.05
_chemical_name_systematic
;
Bis(2,3-dimethylpyridinium)
tetrakis(\m-benzoylformato-O,O')-bis(chloride)
dicopper(II) dibenzene solvate
;
_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           'International Tables (1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.3320(10)
_cell_length_b                   10.8550(10)
_cell_length_c                   17.7190(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2756.2(4)
_diffrn_ambient_temperature      299
_diffrn_measurement_device       'Rigaku AFC-5     '
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6578
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        5.3
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.726
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_type   'integration by crystal shape'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       prism
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.31
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         3910
_refine_ls_R_factor_obs          0.0595
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.0052
_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         0.0476
_reflns_number_observed          3910
_reflns_number_total             6332
_reflns_observed_criterion       '|F~o~| > 3\s(|F~o~|)              '
_cod_data_source_file            oa0006.cif
_cod_data_source_block           V
_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 38 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 '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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s ^2^(F) +
0.000225F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s ^2^(F) + 0.000225F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n        '
_cod_database_code               2101885