Calix[4]resorcinarene-based [Co16] coordination cages mediated by isomorphous auxiliary ligands for enhanced proton conduction
Guo, Ting-Ting; Cheng, Dong-Ming; Yang, Jin; Xu, Xianxiu; Ma, Jian-Fang; Chemical Communications  (2019) –; doi:10.1039/C9CC01828J

data_7123439
_publ_section_title
;
 Calix[4]resorcinarene-based [Co16] coordination cages mediated by
 isomorphous auxiliary ligands for enhanced proton conduction
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01828J
_journal_year                    2019
_chemical_formula_moiety         'C284 H316 Co16 N36 O140 S12'
_chemical_formula_sum            'C284 H316 Co16 N36 O140 S12'
_chemical_formula_weight         7801.31
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.657(12)
_cell_length_b                   26.657(12)
_cell_length_c                   33.26(4)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.34
_cell_volume                     23634(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1430
_diffrn_reflns_av_unetI/netI     0.2351
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            56734
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.200
_diffrn_reflns_theta_min         2.416
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       block
_exptl_crystal_F_000             8032
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
;
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         10779
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.3469
_refine_ls_R_factor_gt           0.1572
_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          0.3902
_refine_ls_wR_factor_ref         0.4542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2507
_reflns_number_total             10779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01828j2.cif
_cod_data_source_block           1-SO3H
_cod_original_cell_volume        23638(38)
_cod_database_code               7123439
_shelxl_version_number           2013-4
_shelx_res_checksum              24455
_shelx_hkl_checksum              3360