Supramolecular motifs in metal complexes of Schiff bases. Part 6. Topology of two types of self-assembly of bis-N,O-bidentate Schiff base ligands by copper(II) ions
Yoshida, Noboru; Oshio, Hiroki; Ito, Tasuku; Journal of the Chemical Society, Perkin Transactions 2  (2001) 1674–1678; doi:10.1039/b103902b

data_7216989
_publ_section_title
;
 Supramolecular motifs in metal complexes of Schiff bases. Part 6.
 Topology of two types of self-assembly of bis-N,O-bidentate Schiff base
 ligands by copper(II) ions
;
_journal_coden_ASTM              JCSPGI
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1674
_journal_page_last               1678
_journal_paper_doi               10.1039/b103902b
_journal_year                    2001
_chemical_formula_sum            'C145 H65 Cl3 Cu4 N8 O18 S4'
_chemical_formula_weight         2695.960
_chemical_name_common            'L55-Cu(II) complex'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.8100(10)
_cell_angle_beta                 86.7900(10)
_cell_angle_gamma                65.3210(10)
_cell_formula_units_Z            2
_cell_length_a                   16.3594(8)
_cell_length_b                   18.2027(9)
_cell_length_c                   24.3250(13)
_cell_measurement_temperature    173(2)
_cell_volume                     6553.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28611
_diffrn_reflns_theta_full        27.76
_diffrn_reflns_theta_max         27.76
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2736
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.875
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1711
_refine_ls_number_reflns         28611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          1.623
_refine_ls_shift/su_mean         0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1577
_refine_ls_wR_factor_ref         0.1936
_reflns_number_gt                15755
_reflns_number_total             28611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b103902b.txt
_cod_data_source_block           '_1&#x00B7;CHCl3&#x00B7;2Et2O'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7216989