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_7212996
_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            'C104 H80 Cu4 N8 O20 S4'
_chemical_formula_weight         2144.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.299(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.026(2)
_cell_length_b                   23.450(3)
_cell_length_c                   22.744(2)
_cell_measurement_temperature    293(2)
_cell_volume                     9614.0(18)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.1170
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17487
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.030
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             4240
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         16859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_restrained_S_obs      1.171
_refine_ls_R_factor_all          0.1624
_refine_ls_R_factor_obs          0.0667
_refine_ls_shift/esd_max         0.558
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+0.2555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2381
_refine_ls_wR_factor_obs         0.1652
_reflns_number_observed          8514
_reflns_number_total             16918
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809743gsup1.cif
_cod_data_source_block           L1-Cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value '-100' was changed to '173.15' -
it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1011P)^2^+0.2555P] 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^)+(0.1011P)^2^+0.2555P] 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        9613.6(18)
_cod_database_code               7212996