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_4106457
_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            'C102 H96 Cu8 N6 O28 S4'
_chemical_formula_weight         2490.41
_chemical_name_common            3
_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                103.563(3)
_cell_angle_beta                 96.004(3)
_cell_angle_gamma                97.402(3)
_cell_formula_units_Z            2
_cell_length_a                   15.268(4)
_cell_length_b                   15.399(4)
_cell_length_c                   26.583(6)
_cell_measurement_temperature    100(2)
_cell_volume                     5966(3)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29193
_diffrn_reflns_theta_full        20.70
_diffrn_reflns_theta_max         20.70
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.9848
_exptl_absorpt_correction_T_min  0.9271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.423
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         9307
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0928
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                5524
_reflns_number_total             9307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203651v_si_003_2.cif
_cod_data_source_block           3
_cod_original_cell_volume        5966(2)
_cod_database_code               4106457