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_7013074
_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         ' C26 H37 Cu1 N3 O2 Si1 '
_chemical_formula_sum            'C26 H37 Cu N3 O2 Si'
_chemical_formula_weight         515.23
_chemical_melting_point          ?
_chemical_name_systematic
;
3-trimethysilyl-propyl-bis(3-salicylidenamino-propyl)-amine Cu salt
;
_space_group_IT_number           32
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2bc 2'
_symmetry_space_group_name_H-M   'P 2 c b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.881(1)
_cell_length_b                   13.389(3)
_cell_length_c                   30.349(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     2796.0(8)
_computing_data_collection
;
P3-Siemens software
;
_computing_data_reduction
;
XDISK (P3-Siemens software)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
P3 Siemens 4-circle diffractometer
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            10515
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        2.50
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' dark green '
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             1092.000
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.73
_refine_ls_abs_structure_details 'Flack, 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.008(16)
_refine_ls_goodness_of_fit_ref   0.8899
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4948
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000729
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Tukey and Prince
W = [weight] * [1-(deltaF/6*sigmaF)^2]^2

6.51 9.07 4.29 1.03
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0897
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0897
_reflns_limit_h_max              8
_reflns_limit_h_min              -8
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              36
_reflns_limit_l_min              0
_reflns_number_gt                3494
_reflns_number_total             4948
_reflns_threshold_expression     >2.00\s(I)
_cod_data_source_file            b304032a.txt
_cod_data_source_block           2cu
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic ' changed to 'orthorhombic'
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:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 2 c b '
_cod_original_formula_sum        ' C26 H37 Cu1 N3 O2 Si1 '
_cod_database_code               7013074