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_4106456
_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 H96 Cu8 O32 S8'
_chemical_formula_weight         2334.37
_chemical_name_common            2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
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_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                102.989(2)
_cell_angle_beta                 93.986(2)
_cell_angle_gamma                100.137(2)
_cell_formula_units_Z            2
_cell_length_a                   15.458(2)
_cell_length_b                   15.849(2)
_cell_length_c                   26.379(4)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.20
_cell_volume                     6158.8(15)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66321
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.549
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Bronze
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.665
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1283
_refine_ls_number_reflns         25055
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.003
_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          0.1880
_refine_ls_wR_factor_ref         0.2011
_reflns_number_gt                15251
_reflns_number_total             25055
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja203651v_si_003_1.cif
_cod_data_source_block           2
_cod_original_cell_volume        6158.9(16)
_cod_database_code               4106456