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_2101886
_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         'C48 H40 Cu2 N8 O16, (C6 H6)2'
_chemical_formula_structural     '[Cu2 (C8 H5 O3)4 (C8 H10 N4 O2)2] (C6 H6)2'
_chemical_formula_sum            'C60 H52 Cu2 N8 O16'
_chemical_formula_weight         1268.21
_chemical_name_systematic
;
Tetrakis(benzoylformato-O,O')-bis(caffeine)dicopper(II) dibenzene
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 (1974)'
_cell_angle_alpha                93.92(3)
_cell_angle_beta                 97.81(3)
_cell_angle_gamma                72.45(2)
_cell_formula_units_Z            1
_cell_length_a                   12.707(4)
_cell_length_b                   13.139(3)
_cell_length_c                   9.488(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1495.7(8)
_diffrn_ambient_temperature      299
_diffrn_measurement_device       'Rigaku AFC-5     '
_diffrn_measurement_method       \w
_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  0.033
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7167
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   'integration by crystal shape'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             654
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.32
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         4138
_refine_ls_R_factor_obs          0.079
_refine_ls_shift/esd_max         0.10
_refine_ls_shift/esd_mean        0.0066
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s ^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          4136
_reflns_number_total             6856
_reflns_observed_criterion       '|F~o~| > 3\s(|F~o~|)              '
_cod_data_source_file            oa0006.cif
_cod_data_source_block           VI
_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 43 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[\s ^2^(F) +
0.0004F^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) + 0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1          '
_cod_database_code               2101886