Structural alteration of the metal-organic pyrogallol[4]arene nano-capsule motif by incorporation of large metal centres
Ping Jin; Harshita Kumari; Stuart Kennedy; Charles L. Barnes; Simon J. Teat; Scott J. Dalgarno; Jerry L. Atwood; Chem.Commun. 50 (2014) 4508–; doi:10.1039/C4CC00202D

data_7112254
_publ_section_title
;
 Structural alteration of the metal-organic pyrogallol[4]arene
 nano-capsule motif by incorporation of large metal centres
;
_journal_name_full               Chem.Commun.
_journal_page_first              4508
_journal_paper_doi               10.1039/C4CC00202D
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C270 H452 Cd3 Ga17 N4 O152'
_chemical_formula_weight         7708.77
_chemical_name_common            PGC4GaCd
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.087(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.6322(13)
_cell_length_b                   27.6208(11)
_cell_length_c                   44.2453(17)
_cell_measurement_temperature    100(2)
_cell_volume                     39575(3)
_computing_cell_refinement       'Bruker SAINT v7.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.34a'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (beta verion)'
_diffrn_measured_fraction_theta_full 0.438
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 0.438
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            52216
_diffrn_reflns_point_group_measured_fraction_full 0.438
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         20.690
_diffrn_reflns_theta_min         2.321
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004 Bruker AXS, Manison, WI'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       Block
_exptl_crystal_F_000             15948
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2177
_refine_ls_number_reflns         15666
_refine_ls_number_restraints     401
_refine_ls_restrained_S_all      1.366
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.1095
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3085
_refine_ls_wR_factor_ref         0.3413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10060
_reflns_number_total             15666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc00202d2.cif
_cod_data_source_block           1
_cod_database_code               7112254
_shelx_estimated_absorpt_t_min   0.555
_shelx_estimated_absorpt_t_max   0.851
_shelxl_version_number           2013-4
_shelx_res_checksum              37931