Janus Triple Tripods Build up a Microporous Manifold for HgCl2 and I2 Uptake
He, Yonghe; Huang, Mengjiao; Deng, Xiangling; Sheng Xian, CHENG; Wong, Yan-Lung; Hou, Yunlong; Zeller, Matthias; He, Jun; Xu, Zhengtao; Chemical Communications  (2019) –; doi:10.1039/C9CC00330D

data_7123187
_publ_section_title
;
 Janus Triple Tripods Build up a Microporous Manifold for HgCl2 and I2
 Uptake
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00330D
_journal_year                    2019
_chemical_formula_moiety
'C51 H45 Eu N4 O8 S6, 2.5(C3 H7 N O), 0.7925(H2 O)'
_chemical_formula_sum            'C58.5 H64.08 Eu N6.5 O11.29 S6'
_chemical_formula_weight         1383.23
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-01-04 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.942(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   48.151(12)
_cell_length_b                   9.652(2)
_cell_length_c                   32.614(8)
_cell_measurement_reflns_used    9594
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4239
_cell_measurement_theta_min      2.4636
_cell_volume                     12720(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker, 2016)'
_computing_data_collection       'APEX2 v2014.7-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker, 2016)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev924 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0612
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37169
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.244
_diffrn_reflns_theta_min         2.381
_diffrn_source                   'sealed tube X-ray source'
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6248
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/3
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_description       block
_exptl_crystal_F_000             5679
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.988
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         14491
_refine_ls_number_restraints     407
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0365P)^2^+35.4300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10999
_reflns_number_total             14491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00330d2.cif
_cod_data_source_block           161101TUQD_0m
_cod_original_formula_sum        'C58.50 H64.08 Eu N6.50 O11.29 S6'
_cod_database_code               7123187
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              8752
_shelx_hkl_checksum              72567