{2-[2-(Salicylideneaminomethyl)phenylimino-methyl]phenolato(2–)-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>'}copper(II)
Kani, Yoshiyuki; Ohba, Shigeru; Ishikawa, Takashi; Sakamoto, Masatomi; Nishida, Yuzo; Acta Crystallographica Section C 54 (1998) 191–193; doi:10.1107/S0108270197013619

data_2007042
_publ_section_title
{2-[2-(Salicylideneaminomethyl)phenylimino-methyl]phenolato(2--)-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>'}copper(II)
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              191
_journal_page_last               193
_journal_paper_doi               10.1107/S0108270197013619
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Cu (C21 H16 N2 O2)]'
_chemical_formula_moiety         'C21 H16 Cu1 N2 O2'
_chemical_formula_sum            'C21 H16 Cu N2 O2'
_chemical_formula_weight         391.92
_chemical_name_systematic
;
[2-Benzylbis(salicylideneiminato)-N,N',O,O']copper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography (Vol. IV)'
_cell_angle_alpha                90.00000
_cell_angle_beta                 98.90(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   16.546(3)
_cell_length_b                   8.970(2)
_cell_length_c                   11.507(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1687.3(6)
_computing_cell_refinement
; AFC/MSC Diffractometer Control System
(Rigaku Corporation, 1993)
;
_computing_data_collection       ' AFC/MSC Diffractometer Control System'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    CRYSTAN-GM
_computing_publication_material  CRYSTAN-GM
_computing_structure_refinement  CRYSTAN-GM
_computing_structure_solution
' CRYSTAN-GM (Edwards, Gilmore, Mackay & Stewart, 1996)'
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4057
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, Leiserowitz & Rabinovich, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment    'H atoms riding with U~iso~ = 0.08\%A^2^'
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2071
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.0035
_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         .038
_reflns_number_observed          2071
_reflns_number_total             3870
_reflns_threshold_expression     '|F~o~| > 3\s(|F~o~|)'
_cod_data_source_file            ta1184.cif
_cod_data_source_block           I
_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 26 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 
;
_cod_original_cell_volume        1687.3(5)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2007042