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_7123188
_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
'C50 H43.97 Eu N3 O8 S6, 0.44(Cl2 Hg), 2.61(C2 H6 O)'
_chemical_formula_sum            'C55.22 H59.63 Cl0.88 Eu Hg0.44 N3 O10.61 S6'
_chemical_formula_weight         1398.69
_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                 122.338(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.818(3)
_cell_length_b                   9.5341(6)
_cell_length_c                   32.3065(17)
_cell_measurement_reflns_used    9008
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.5018
_cell_measurement_theta_min      4.8435
_cell_volume                     12444.3(13)
_computing_cell_refinement       'SAINT V8.37A (Bruker, 2016)'
_computing_data_collection       'Apex3 v2017.3-0 (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.37A (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      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            66776
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.607
_diffrn_reflns_theta_min         2.187
_diffrn_source                   'I-mu-S microsource X-ray tube'
_exptl_absorpt_coefficient_mu    11.790
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       plate
_exptl_crystal_F_000             5647
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.402
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         12590
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0689P)^2^+48.4208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12247
_reflns_number_total             12590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc00330d2.cif
_cod_data_source_block           HYH_33Triazene_6SMe_Eu_HgCl2_ethanol_0m
_cod_original_cell_volume        12444.2(13)
_cod_database_code               7123188
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.157
_shelx_estimated_absorpt_t_max   0.452
_shelx_res_checksum              19416
_shelx_hkl_checksum              71452