Metallosupramolecules of pillar[5]-bis-trithiacrown including a mercury(ii) iodide ion-triplet complex.
Shin, Mingyeong; Seo, Sujin; Park, In-Hyeok; Lee, Eunji; Habata, Yoichi; Lee, Shim Sung; Chemical communications (Cambridge, England) 56 (2020) 10135–10138; doi:10.1039/d0cc03902k

data_7126977
_publ_section_title
;
 Metallosupramolecules of pillar[5]-bis-trithiacrown including a
 mercury(ii) iodide ion-triplet complex.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10135
_journal_page_last               10138
_journal_paper_doi               10.1039/d0cc03902k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C59 H73.5 Br6 Cl0.5 Hg3 N O10 S6'
_chemical_formula_weight         2248.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-12 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5878(2)
_cell_length_b                   20.0801(3)
_cell_length_c                   24.7383(4)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.55
_cell_measurement_theta_min      2.19
_cell_volume                     7717.4(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0970
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_max       22
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            70538
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_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.652
_exptl_absorpt_coefficient_mu    9.288
_exptl_absorpt_correction_T_max  0.4285
_exptl_absorpt_correction_T_min  0.3785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_description       block
_exptl_crystal_F_000             4276
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.061
_refine_diff_density_min         -2.353
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details
; 
 Flack x determined using 6822 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.001(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1531
_refine_ls_number_reflns         25567
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0038P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.719
_reflns_Friedel_fraction_max     0.684
_reflns_number_gt                19324
_reflns_number_total             25567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc03902k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126975--7126978.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C118 H147 Br12 Cl Hg6 N2 O20 S12'
_cod_original_formula_weight         4496.00
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7126977
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.378
_shelx_estimated_absorpt_t_max   0.428
_shelx_res_checksum              3537
_shelx_hkl_checksum              78056