X-Ray crystal structures of copper(II) and cobalt(II) complexes with Schiff base ligands. Reactivity towards dioxygen
Francis Carré; Robert J. P. Corriu; Emmanuelle Lancelle-Beltran; Ahmad Mehdi; Catherine Reyé; Roger Guilard; Jan Sýkora; Arie van der Lee; Dalton Trans.  (2003) 3211–3215; doi:10.1039/b304032a

data_7013073
_publ_section_title
;
 X-Ray crystal structures of copper(II) and cobalt(II) complexes with
 Schiff base ligands. Reactivity towards dioxygen
;
_journal_issue                   16
_journal_name_full               'Dalton Trans.'
_journal_page_first              3211
_journal_page_last               3215
_journal_paper_doi               10.1039/b304032a
_journal_year                    2003
_chemical_formula_moiety         'C20 H23 Cu N3 O2, C7 H8'
_chemical_formula_sum            'C27 H31 Cu N3 O2'
_chemical_formula_weight         493.10
_chemical_name_systematic
;
bis-(3-salicylidenamino-propyl)-amine Cu salt
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.895(2)
_cell_length_b                   16.911(2)
_cell_length_c                   13.142(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      15.7
_cell_measurement_theta_min      7.9
_cell_volume                     2421.0(9)
_computing_cell_refinement       'CAD4 -software'
_computing_data_collection       'CAD4 -software'
_computing_data_reduction        'CAD4 -software'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_sigmaI/netI    3.7562
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4065
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'deep             '
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      1.353
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'truncated        '
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     159
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.573
_refine_ls_R_factor_all          0.2894
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          -0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\S^2^(F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                971
_reflns_number_total             3861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b304032a.txt
_cod_data_source_block           compound
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_hydrogens' value 'geom ' changed to
'geom' according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_primary' value 'direct ' changed to
'direct' according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_atom_sites_solution_secondary' value 'difmap ' changed to
'difmap' according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'none ' changed to
'none' according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refxyz ' changed to
'refxyz' according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7013073