Pyridyl-thiazoles as a new class of ligand for metallosupramolecular chemistry: formation of double and triple helicates with Cu(ii)
Rice, Craig R.; Wörl, Stefan; Jeffery, John C.; Paul, Rowena L.; Ward, Michael D.; Chemical Communications  (2000) 1529–; doi:10.1039/b004319m

data_7111022
_publ_section_title
;
 Pyridyl-thiazoles as a new class of ligand for metallosupramolecular
 chemistry: formation of double and triple helicates with Cu(ii)
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1529
_journal_paper_doi               10.1039/b004319m
_journal_year                    2000
_chemical_formula_sum            'C76 H58 Cl4 Cu2 N20 O17 S4'
_chemical_formula_weight         1920.54
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_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                80.685(2)
_cell_angle_beta                 81.242(2)
_cell_angle_gamma                77.288(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4641(13)
_cell_length_b                   15.0528(15)
_cell_length_c                   21.859(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4233.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.1418
_diffrn_reflns_av_sigmaI/netI    0.1624
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22820
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            rod
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.229
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         7887
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1853
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1442P)^2^+14.6259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2353
_refine_ls_wR_factor_ref         0.2884
_reflns_number_gt                4102
_reflns_number_total             7887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004319msup1.cif
_cod_data_source_block           nolifem
_cod_original_cell_volume        4233.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111022