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_4516920
_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
'C32 H44 Hg N8 S4 Zn2, 2(Cl O4), C2 H3 N, 1.5(C7 H8)'
_chemical_formula_sum            'C44.5 H59 Cl2 Hg N9 O8 S4 Zn2'
_chemical_formula_weight         1378.47
_chemical_name_systematic
;
(racemic-\D\D,\L\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
_audit_creation_method           SHELXL-2014/5
_cell_angle_alpha                109.7400(10)
_cell_angle_beta                 101.5360(10)
_cell_angle_gamma                101.9860(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5900(2)
_cell_length_b                   17.3124(4)
_cell_length_c                   18.5657(5)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.87
_cell_measurement_theta_min      3.02
_cell_volume                     2713.11(12)
_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 0.966
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         Imus
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10014
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         71.783
_diffrn_reflns_theta_min         2.645
_exptl_absorpt_coefficient_mu    8.829
_exptl_absorpt_correction_T_max  0.8554
_exptl_absorpt_correction_T_min  0.2289
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       blade
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.057
_refine_diff_density_min         -1.886
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         10014
_refine_ls_number_restraints     660
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0440
_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^)+(0.1149P)^2^+1.5670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9381
_reflns_number_total             10014
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao7b01087_si_002.cif
_cod_data_source_block           cu_DCB156_0m_a
_cod_original_cell_volume        2713.11(11)
_cod_original_formula_sum        'C44.50 H59 Cl2 Hg N9 O8 S4 Zn2'
_cod_database_code               4516920
_shelx_estimated_absorpt_t_min   0.095
_shelx_estimated_absorpt_t_max   0.602
_shelxl_version_number           2014/5
_shelx_res_checksum              1209
_shelx_hkl_checksum              94533