Heptametallic Bowl-Shaped Complexes Derived from Conjugated Schiff-Base Macrocycles: Synthesis, Characterization, and X-ray Crystal Structures
Gallant, Amanda J.; Chong, Jonathan H.; MacLachlan, Mark J.; Inorganic Chemistry 45 (2006) 5248–5250; doi:10.1021/ic060352s

data_4332429
_publ_section_title
;
 Heptametallic Bowl-Shaped Complexes Derived from Conjugated Schiff-Base
 Macrocycles:&#x00A0; Synthesis, Characterization, and X-ray Crystal
 Structures
;
_journal_issue                   14
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5248
_journal_page_last               5250
_journal_paper_doi               10.1021/ic060352s
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C78 H103 N6 O31 S6 Zn7'
_chemical_formula_weight         2270.79
_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                118.824(3)
_cell_angle_beta                 93.440(3)
_cell_angle_gamma                90.154(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0360(11)
_cell_length_b                   26.181(3)
_cell_length_c                   26.547(3)
_cell_measurement_reflns_used    60844
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.21
_cell_volume                     7310.9(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  0.0756
_diffrn_reflns_av_sigmaI/netI    0.1164
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            60844
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1202
_refine_ls_number_reflns         27033
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1089P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2056
_reflns_number_gt                17491
_reflns_number_total             27033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060352ssup1.cif
_cod_data_source_block           mm012sq2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
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_cod_database_code               4332429