Coordination Polymer Chains of Dimeric Pyrogallol[4]arene Capsules
Drew A. Fowler; Andrew V. Mossine; Christine M. Beavers; Simon J. Teat; Scott J. Dalgarno; Jerry L. Atwood; Journal of the American Chemical Society 133 (2011) 11069–11071; doi:10.1021/ja203651v

data_4106458
_publ_section_title
;
 Coordination Polymer Chains of Dimeric Pyrogallol[4]arene Capsules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11069
_journal_page_last               11071
_journal_paper_doi               10.1021/ja203651v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C80 H72 Cu8 N3 O27.5'
_chemical_formula_weight         2023.73
_chemical_name_common            4
_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                75.001(2)
_cell_angle_beta                 75.107(2)
_cell_angle_gamma                67.849(2)
_cell_formula_units_Z            2
_cell_length_a                   14.4861(5)
_cell_length_b                   14.5856(5)
_cell_length_c                   22.0546(7)
_cell_measurement_temperature    100(2)
_cell_volume                     4102.2(2)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'Local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX II CCD Diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Advanced Light Source Station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            78795
_diffrn_reflns_theta_full        38.02
_diffrn_reflns_theta_max         38.02
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.8836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       Block
_exptl_crystal_F_000             2050
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.504
_refine_diff_density_min         -2.080
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         33539
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+1.0462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                23721
_reflns_number_total             33539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203651v_si_003_3.cif
_cod_data_source_block           4
_cod_original_formula_sum        'C80 H72 Cu8 N3 O27.50'
_cod_database_code               4106458