Metal Substitution and Solvomorphism in Alkylthiolate-Bridged Zn<sub>3</sub> and HgZn<sub>2</sub> Metal Clusters.
Hallinger, Madeline R.; Gerhard, Alison C.; Ritz, Mikhaila D.; Sacks, Joshua S.; Poutsma, John C.; Pike, Robert D.; Wojtas, Lukasz; Bebout, Deborah C.; ACS omega 2 (2017) 6391–6404; doi:10.1021/acsomega.7b01087

data_4516921
_publ_section_title
;
 Metal Substitution and Solvomorphism in Alkylthiolate-Bridged
 Zn<sub>3</sub> and HgZn<sub>2</sub> Metal Clusters.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              6391
_journal_page_last               6404
_journal_paper_doi               10.1021/acsomega.7b01087
_journal_volume                  2
_journal_year                    2017
_chemical_formula_moiety
'2(C32 H44 Hg N8 S4 Zn2), 4(Cl O4), C7 H8, 2(C2 H3 N)'
_chemical_formula_sum            'C75 H102 Cl4 Hg2 N18 O16 S8 Zn4'
_chemical_formula_weight         2572.68
_chemical_name_systematic
;
(\D,\L)-tetrakis(bis(bis((2-pyridylmethylamino)ethanethiolato-
N,N',\m~2~-S)zinc(ii))mercury(ii) diperchlorate acetonitrile toluene solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/5
_cell_angle_alpha                87.0790(10)
_cell_angle_beta                 87.966(2)
_cell_angle_gamma                75.6540(10)
_cell_formula_units_Z            1
_cell_length_a                   10.2995(3)
_cell_length_b                   14.7078(4)
_cell_length_c                   16.5684(4)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.50
_cell_measurement_theta_min      2.67
_cell_volume                     2427.73(11)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2004)'
_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        SAINTPLUS
_computing_molecular_graphics    'SHELXLE (Hubschle, 2011)'
_computing_publication_material  'Mercury 3.7 (CCDC, 2016)'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39808
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         66.990
_diffrn_reflns_theta_min         2.671
_exptl_absorpt_coefficient_mu    9.814
_exptl_absorpt_correction_T_max  0.2993
_exptl_absorpt_correction_T_min  0.0966
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       prism
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.162
_refine_diff_density_max         2.393
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0455P)^2^+9.1531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7806
_reflns_number_total             8370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao7b01087_si_002.cif
_cod_data_source_block           P1bar
_cod_database_code               4516921
_shelx_estimated_absorpt_t_min   0.097
_shelx_estimated_absorpt_t_max   0.299
_shelxl_version_number           2014/5
_shelx_res_checksum              85034
_shelx_hkl_checksum              72639