Metal exchange study of pyrogallol[4]arene based dimers
Kumari, Harshita; Mayhan, Collin M.; Barnes, Charles L.; Deakyne, Carol A.; Atwood, Jerry L.; CrystEngComm 18 (2016) 4909–; doi:10.1039/C6CE00639F

data_7225244
_publ_section_title
;
 Metal exchange study of pyrogallol[4]arene based dimers
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              4909
_journal_paper_doi               10.1039/C6CE00639F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C139 H155 N7 O26 Zn8'
_chemical_formula_sum            'C139 H155 N7 O26 Zn8'
_chemical_formula_weight         2862.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-20 deposited with the CCDC.
2016-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                111.723(8)
_cell_angle_beta                 93.518(8)
_cell_angle_gamma                102.470(8)
_cell_formula_units_Z            2
_cell_length_a                   17.042(10)
_cell_length_b                   19.312(11)
_cell_length_c                   25.505(15)
_cell_measurement_reflns_used    1839
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.7
_cell_measurement_theta_min      2.2
_cell_volume                     7521(8)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2008)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'APEX2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'X-SEED, Barbour, 2001'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3220
_diffrn_reflns_av_unetI/netI     0.4399
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            63169
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        23.333
_diffrn_reflns_theta_max         23.333
_diffrn_reflns_theta_min         0.870
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Data were corrected for decay and absorption using the program SADABS 
 (Sheldrick, G. M. (2003). SADABS. Version 2.10. University of
 G\"ottingen, Germany).
;
_exptl_crystal_colour            Pale_Yellow
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.655
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1195
_refine_ls_number_reflns         21624
_refine_ls_number_restraints     286
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.3279
_refine_ls_R_factor_gt           0.1297
_refine_ls_shift/su_max          0.000
_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          0.3363
_refine_ls_wR_factor_ref         0.4460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6162
_reflns_number_total             21624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00639f2.cif
_cod_data_source_block           PgC6Zn
_cod_depositor_comments          'Adding full bibliography for 7225244.cif.'
_cod_database_code               7225244
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.656
_shelx_estimated_absorpt_t_max   0.779
_shelx_res_checksum              37674
_shelx_fab_checksum              2473