Bis{2-[(2-hydroxybenzyl)iminomethyl]phenolato(2 –)-<i>O</i>:<i>O</i>,<i>N</i>,<i>O</i>'}dicopper(II)
Ülkü, D.; Ercan, F.; Atakol, O.; Ercan, I.; Gencer, A.; Acta Crystallographica Section C 53 (1997) 179–181; doi:10.1107/S0108270196012590

data_2005932
_publ_section_title
;
 Bis{2-[(2-hydroxybenzyl)iminomethyl]phenolato(2
 --)-<i>O</i>:<i>O</i>,<i>N</i>,<i>O</i>'}dicopper(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              179
_journal_page_last               181
_journal_paper_doi               10.1107/S0108270196012590
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Cu2 (C14 H11 N O2)2]'
_chemical_formula_moiety         'Cu2 (C14 H11 N O2)2'
_chemical_formula_sum            'C28 H22 Cu2 N2 O4'
_chemical_formula_weight         577.58
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 114.96(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.903(2)
_cell_length_b                   12.158(2)
_cell_length_c                   12.342(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     2299.5(8)
_computing_data_collection       'CAD-4-Express (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'MolEN version of ORTEP'
_computing_publication_material  MolEN
_computing_structure_refinement  'LSFM MolEN'
_computing_structure_solution    'Simpel MolEN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3198
_diffrn_reflns_theta_max         28.6
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.89
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   'empirical via \y scans (Fair, 1990)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.94
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1059
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = (47.59 /F)^2^ if F > 47.59; w = 1.0 if F < 47.59'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.082
_reflns_number_observed          1059
_reflns_number_total             2930
_reflns_observed_criterion       I>2.3\s(I)
_cod_data_source_file            fr1008.cif
_cod_data_source_block           TAHDIMER
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = (47.59 /F)^2^ if F > 47.59;
w = 1.0 if F < 47.59' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = (47.59 /F)^2^ if F > 47.59; w = 1.0 if F < 47.59'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005932