Zinc Carboxylate Cluster Formation in Conjugated Metallomacrocycles: Evidence for Templation
Peter D. Frischmann; Amanda J. Gallant; Jonathan H. Chong; Mark J. MacLachlan; Inorganic Chemistry 47 (2008) 101–112; doi:10.1021/ic701385m

data_4304064
_publ_section_title
;
Zinc Carboxylate Cluster Formation in Conjugated Metallomacrocycles:
Evidence for Templation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              101
_journal_page_last               112
_journal_paper_doi               10.1021/ic701385m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C82 H102 N8 O20 Zn4'
_chemical_formula_weight         1781.20
_chemical_name_systematic
;
 ?
;
_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                62.141(4)
_cell_angle_beta                 81.526(4)
_cell_angle_gamma                84.554(4)
_cell_formula_units_Z            2
_cell_length_a                   14.9100(12)
_cell_length_b                   20.1369(16)
_cell_length_c                   21.2381(17)
_cell_measurement_reflns_used    13560
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.890
_cell_measurement_theta_min      2.289
_cell_volume                     5573.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            113091
_diffrn_reflns_theta_full        26.87
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1860
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.500
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         23540
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2400
_reflns_number_gt                12780
_reflns_number_total             23540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701385m-file005.cif
_cod_data_source_block           mm037sq
_cod_database_code               4304064