Two Sulfur and Nitrogen-rich Cobalt-thiacalix[4]arene Compounds for Selective Mercury Removal from Aqueous Solution
Li, Kaiyue; Liao, Wuping; CrystEngComm  (2020) –; doi:10.1039/D0CE01209B

data_7241352
_publ_section_title
;
 Two Sulfur and Nitrogen-rich Cobalt-thiacalix[4]arene Compounds for
 Selective Mercury Removal from Aqueous Solution
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01209B
_journal_year                    2020
_chemical_formula_moiety         'C164 H176 Co8 N3 O20 S16'
_chemical_formula_sum            'C164 H176 Co8 N3 O20 S16'
_chemical_formula_weight         3493.47
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   49.4477(9)
_cell_length_b                   49.4477(9)
_cell_length_c                   39.5019(10)
_cell_measurement_reflns_used    9211
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      42.18
_cell_measurement_theta_min      2.46
_cell_volume                     83645(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            116219
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        42.260
_diffrn_reflns_theta_max         42.260
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    7.579
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             32634
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+1707.1957P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5204
_reflns_number_total             6401
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01209b2.cif
_cod_data_source_block           lky140_0m_a_sq
_cod_original_cell_volume        83645(4)
_cod_database_code               7241352
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              82120
_shelx_fab_checksum              58448