Straightforward formation of dianionic acetonylate: self-assembly of mercury(II) with pyridyl donor ligands in acetone
Hong, Kangsan; Lim, Sangwoo; Moon, Heehun; Kim, Dongwon; Kim, Dongwook; Jung, Ok-Sang; Dalton Transactions  (2021) –; doi:10.1039/D1DT03115E

data_7708584
_publ_section_title
;
 Straightforward formation of dianionic acetonylate: self-assembly of
 mercury(II) with pyridyl donor ligands in acetone
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03115E
_journal_year                    2021
_chemical_formula_sum            'C40 H60 Cl4 Hg4 N4 O18 Si4'
_chemical_formula_weight         1941.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-14 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.284(2)
_cell_angle_gamma                90
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_cell_length_b                   17.4206(11)
_cell_length_c                   8.6306(5)
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.66
_cell_volume                     3063.6(3)
_computing_cell_refinement       'Bruker APEX software'
_computing_data_collection       'Bruker APEX software'
_computing_data_reduction        'Bruker APEX software'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.658
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.309
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_description       needle
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.027
_refine_diff_density_max         2.206
_refine_diff_density_min         -3.045
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_restraints     610
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_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0887
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0958P)^2^+294.6147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2399
_refine_ls_wR_factor_ref         0.2459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2492
_reflns_number_total             2876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03115e2.cif
_cod_data_source_block           HgClO4_dianion-d6_sq
_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 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7708584
_shelx_shelxl_version_number     2018/3
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_shelx_estimated_absorpt_t_max   0.768
_shelx_res_checksum              86965
_shelx_hkl_checksum              64895
_shelx_fab_checksum              21504