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_7708586
_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
;
2021-08-28 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.8211(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.1453(8)
_cell_length_b                   17.4789(7)
_cell_length_c                   8.6030(3)
_cell_measurement_reflns_used    9420
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      3.07
_cell_volume                     3073.9(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22816
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.320
_diffrn_reflns_theta_min         2.449
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    10.275
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_description       needle
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.033
_exptl_crystal_size_min          0.031
_refine_diff_density_max         2.029
_refine_diff_density_min         -2.269
_refine_diff_density_rms         0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0515P)^2^+116.6141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3318
_reflns_number_total             3938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03115e2.cif
_cod_data_source_block           HgClO4_dianion_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_cell_volume        3073.8(2)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7708586
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.295
_shelx_estimated_absorpt_t_max   0.741
_shelx_res_checksum              1991
_shelx_hkl_checksum              78761
_shelx_fab_checksum              37483