Copper(II)-assisted self-assembly of bis-N,O-bidentate Schiff bases: new building blocks for a double-helical supramolecular motif
Yoshida, Noboru; Oshio, Hiroki; Ito, Tasuku; Journal of the Chemical Society, Perkin Transactions 2  (1999) 975–; doi:10.1039/a809743g

data_7212997
_publ_section_title
;
 Copper(II)-assisted self-assembly of bis-N,O-bidentate Schiff bases: new
 building blocks for a double-helical supramolecular motif
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              975
_journal_paper_doi               10.1039/a809743g
_journal_year                    1999
_chemical_formula_sum            'C53 H37 Cl3 Cu2 N4 O6'
_chemical_formula_weight         1059.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.801(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.198(3)
_cell_length_b                   14.079(2)
_cell_length_c                   13.644(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3045.5(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3920
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.784
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_F_000             998
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.53(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3613
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.388
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_obs          0.0548
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1077P)^2^+0.3994P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2027
_refine_ls_wR_factor_obs         0.1439
_reflns_number_observed          2933
_reflns_number_total             3650
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809743gsup1.cif
_cod_data_source_block           L6-Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1077P)^2^+0.3994P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1077P)^2^+0.3994P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3045.5(9)
_cod_database_code               7212997