Self-Assembly and Anion sensing of Metal-organic [M6L2] Cages from Fluorescent Triphenylamine Tri-pyrazoles with Dipalladium(II,II) Corners
Cui, Yu; Chen, Zi-Man; Jiang, Xuan-Feng; Tong, Jin; Yu, Shu-Yan; Dalton Trans.  (2017) –; doi:10.1039/C7DT00179G

data_7042640
_publ_section_title
;
 Self-Assembly and Anion sensing of Metal-organic [M6L2] Cages from
 Fluorescent Triphenylamine Tri-pyrazoles with Dipalladium(II,II) Corners
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00179G
_journal_year                    2017
_chemical_formula_moiety
;          
C114 H84 N26 Pd6, 5.479(F6 P), 0.521(F5 P), 9.521(C2 H3 N), 0.479(C2 H3), 0.521(F), 0.479(N)
;
_chemical_formula_sum            'C134 H114 F36 N36 P6 Pd6'
_chemical_formula_weight         3736.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.712(4)
_cell_length_b                   38.357(8)
_cell_length_c                   22.714(5)
_cell_measurement_reflns_used    8315
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.18
_cell_measurement_theta_min      2.01
_cell_volume                     15313(6)
_computing_cell_refinement       'HKL2000 '
_computing_data_collection       marccd
_computing_data_reduction        'HKL2000 '
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'mar ccd'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            250948
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.046
_diffrn_source                   'synchroton radiation'
_exptl_absorpt_coefficient_mu    0.812
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             7440
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.647
_refine_diff_density_min         -1.678
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2048
_refine_ls_number_reflns         30809
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0661P)^2^+11.1037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26260
_reflns_number_total             30809
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00179g2.cif
_cod_data_source_block           x
_cod_database_code               7042640
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.868
_shelx_res_checksum              33141