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_2101883
_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         'C44 H34 Cu2 O12 N2, C6 H6'
_chemical_formula_structural     '(Cu2 (C8 H5 O3)4 (C6 H7 N)2), C6 H6'
_chemical_formula_sum            'C50 H40 Cu2 N2 O12'
_chemical_formula_weight         987.96
_chemical_name_systematic
;
Tetrakis(\m-benzoylformato-O,O')-bis(3-picoline)dicopper(II)
monobenzene solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.267(4)
_cell_length_b                   10.568(3)
_cell_length_c                   21.450(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     4660.3(17)
_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  0.031
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8453
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.281
_exptl_absorpt_correction_type   'integration by crystal shape'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       prism
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.45
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         5793
_refine_ls_R_factor_obs          0.0491
_refine_ls_shift/esd_max         0.03
_refine_ls_shift/esd_mean        0.0046
_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         0.0446
_reflns_number_observed          5793
_reflns_number_total             8217
_reflns_observed_criterion       '|F~o~| > 3\s(|F~o~|)              '
_cod_data_source_file            oa0006.cif
_cod_data_source_block           III
_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 66 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/c        '
_cod_database_code               2101883