An Ethanol-Solvated Copper(II) Complex of 1,3-Bis(2-hydroxybenzylimino)pentane
Lu, Tian-Huey; Yao, Hsueh-Hua; Lo, Jem-Mau; Tung, Shu-Fang; Acta Crystallographica Section C 54 (1998) 1600–1602; doi:10.1107/S0108270198004831

data_2007861
_publ_section_title
;
 An Ethanol-Solvated Copper(II) Complex of
 1,3-Bis(2-hydroxybenzylimino)pentane
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1600
_journal_page_last               1602
_journal_paper_doi               10.1107/S0108270198004831
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '2[Cu(C19 H20 N2 O2)], C2 H6 O'
_chemical_formula_sum            'C40 H46 Cu2 N4 O5'
_chemical_formula_weight         789.91
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.98(2)
_cell_angle_beta                 93.55(2)
_cell_angle_gamma                104.94(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1159(16)
_cell_length_b                   12.7354(19)
_cell_length_c                   13.824(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      14.49
_cell_measurement_theta_min      7.02
_cell_volume                     1865.4(7)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6878
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.19
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   'psi scan (North et al., 1968)'
_exptl_crystal_colour            'Dark blue'
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       Hexagonal
_exptl_crystal_F_000             825.43
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.07
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4554
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_obs          0.051
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.041
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          4555
_reflns_number_total             6555
_reflns_observed_criterion       'I > 2.5\s(I)'
_cod_data_source_file            sk1071.cif
_cod_data_source_block           sk1071
_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 51 time.

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 '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1865.4(5)
_cod_original_formula_sum        'Cu2 O5 N4 C40 H46 '
_cod_database_code               2007861