Robust and stable pyrogallol[4]arene molecular capsules facilitated via an octanuclear zinc coordination belt
Power, Nicholas P.; Dalgarno, Scott J.; Atwood, Jerry L.; New Journal of Chemistry 31 (2007) 17–; doi:10.1039/b615947h

data_7053694
_publ_section_title
;
 Robust and stable pyrogallol[4]arene molecular capsules facilitated via
 an octanuclear zinc coordination belt
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17
_journal_paper_doi               10.1039/b615947h
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C145 H147.50 N13.50 O26.50 Zn8'
_chemical_formula_sum            'C145 H147.5 N13.5 O26.5 Zn8'
_chemical_formula_weight         3026.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.614(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.449(2)
_cell_length_b                   28.272(4)
_cell_length_c                   29.144(4)
_cell_measurement_temperature    173(2)
_cell_volume                     13553(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
;
XSeed (Barbour, 2001)
;
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            96293
_diffrn_reflns_theta_full        27.15
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_T_max  0.6925
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             6256
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.267
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1917
_refine_ls_number_reflns         29783
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0961P)^2^+24.4784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1555
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                19564
_reflns_number_total             29783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615947hsup1.cif
_cod_data_source_block           Zn8Dimer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C145 H147.50 N13.50 O26.50 Zn8'
_cod_database_code               7053694