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_4304063
_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            'C106.5 H154.5 N13.5 O32.5 Zn7'
_chemical_formula_weight         2601.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           primitive
_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                108.279(3)
_cell_angle_beta                 93.599(2)
_cell_angle_gamma                99.512(3)
_cell_formula_units_Z            2
_cell_length_a                   16.1439(12)
_cell_length_b                   19.9971(14)
_cell_length_c                   20.2118(11)
_cell_measurement_reflns_used    21651
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      1.52
_cell_volume                     6064.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker X8'
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            96897
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.562
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       parallelapiped
_exptl_crystal_F_000             2716
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.474
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         21651
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+16.1203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                14596
_reflns_number_total             21651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701385m-file004.cif
_cod_data_source_block           mm044
_cod_original_formula_sum        'C106.50 H154.50 N13.50 O32.50 Zn7'
_cod_database_code               4304063