Pyridylâ€“thiazole multidentate ligands: metal-specific recognition of a combination of ligands from a mixture
Rice, Craig R.; Baylies, Christian J.; Harding, Lindsay P.; Jeffery, John C.; Paul, Rowena L.; Ward, Michael D.; Journal of the Chemical Society, Dalton Transactions  (2001) 3039–; doi:10.1039/b104977c

data_7010885
_publ_section_title
;
 Pyridyl\^a&#x20AC;&#x201C;thiazole multidentate ligands:
 metal-specific recognition of a combination of ligands from a mixture
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3039
_journal_paper_doi               10.1039/b104977c
_journal_year                    2001
_chemical_formula_sum            'C54 H38 Cl4 N14 O20 S4 Zn2'
_chemical_formula_weight         1603.76
_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                90.258(2)
_cell_angle_beta                 103.166(2)
_cell_angle_gamma                100.171(2)
_cell_formula_units_Z            2
_cell_length_a                   12.2805(18)
_cell_length_b                   12.5562(18)
_cell_length_c                   21.182(3)
_cell_measurement_temperature    173(2)
_cell_volume                     3126.9(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32976
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         14215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0634P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                9532
_reflns_number_total             14215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b104977c.txt
_cod_data_source_block           zinc
_cod_original_cell_volume        3127.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010885