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_4304065
_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            'C66 H70 N6 O18 S2 Zn4'
_chemical_formula_weight         1560.98
_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                70.3680(80)
_cell_angle_beta                 81.4740(70)
_cell_angle_gamma                70.9570(80)
_cell_formula_units_Z            2
_cell_length_a                   13.0855(21)
_cell_length_b                   17.6039(33)
_cell_length_c                   21.7220(40)
_cell_measurement_reflns_used    81131
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      2.304
_cell_volume                     4450.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0981
_diffrn_reflns_av_sigmaI/netI    0.2250
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            81131
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         20789
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1649
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.197
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                8512
_reflns_number_total             20789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701385m-file006.cif
_cod_data_source_block           mm011sq
_cod_original_cell_volume        4450.8(21)
_cod_database_code               4304065