Solvent- and anion-induced interconversions of metal-organic cages.
Li, Yu-Hao; Jiang, Ji-Jun; Fan, Yan-Zhong; Wei, Zhang-Wen; Chen, Cheng-Xia; Yu, Hui-Juan; Zheng, Shao-Ping; Fenske, Dieter; Su, Cheng-Yong; Barboiu, Mihail; Chemical communications (Cambridge, England) 52 (2016) 8745–8748; doi:10.1039/c6cc04420d

data_7124757
_publ_section_title
;
 Solvent- and anion-induced interconversions of metal-organic cages.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8745
_journal_page_last               8748
_journal_paper_doi               10.1039/c6cc04420d
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C98 H75 B4 F16 N17 O4 Pd2'
_chemical_formula_weight         2114.79
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-12 deposited with the CCDC.
2016-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.766(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.0462(13)
_cell_length_b                   20.7440(4)
_cell_length_c                   28.9748(7)
_cell_measurement_reflns_used    10892
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.7550
_cell_measurement_theta_min      3.5190
_cell_volume                     20993.7(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        64.999
_diffrn_reflns_theta_max         64.999
_diffrn_reflns_theta_min         3.529
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56341
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       block
_exptl_crystal_F_000             8560
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.421
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1293
_refine_ls_number_reflns         17774
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0927
_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^)+(0.0510P)^2^+361.1553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10740
_reflns_number_total             17774
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04420d2.cif
_cod_data_source_block           cage-BF4-
_cod_original_cell_volume        20993.7(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7124757
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.476
_shelx_estimated_absorpt_t_max   0.623
_shelx_res_checksum              65217
_shelx_hkl_checksum              72331
_shelx_fab_checksum              83242