Two novel supramolecular metallogels constructed by platinum(II) coordination and pillar[5]arene-based host‒guest interactions
li, zhengtao; Xing, Hao; Shi, Bingbing; Polym. Chem.  (2017) –; doi:10.1039/C7PY00280G

data_1545751
_publ_section_title
;
 Two novel supramolecular metallogels constructed by platinum(II)
 coordination and pillar[5]arene-based host--guest interactions
;
_journal_name_full               'Polym. Chem.'
_journal_paper_doi               10.1039/C7PY00280G
_journal_year                    2017
_chemical_formula_sum            'C67 H80 N2 O10'
_chemical_formula_weight         1073.33
_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_symmetry_space_group_name_Hall  'P 2 -2ab'
_symmetry_space_group_name_H-M   'P b a 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-12 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.3293(7)
_cell_length_b                   20.1695(5)
_cell_length_c                   23.6895(6)
_cell_measurement_temperature    150(2)
_cell_volume                     12102.5(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            107363
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         0.860
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             4608
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.252
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 5227 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.8(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1359
_refine_ls_number_reflns         28854
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0889
_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^)+(0.1491P)^2^+7.0907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.3001
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                14989
_reflns_number_total             28854
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7py00280g2.cif
_cod_data_source_block           pjs255_0ma_a
_cod_database_code               1545751
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.981
_shelx_res_checksum              11340