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_4516917
_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 N8 S4 Zn3, 2(Cl O4), 2(C2 H3 N)'
_chemical_formula_sum            'C36 H50 Cl2 N10 O8 S4 Zn3'
_chemical_formula_weight         1146.11
_chemical_name_systematic
;
(\D,\L)-tetrakis(bis(bis((2-pyridylmethylamino)ethanethiolato-
N,N',\m~2~-S)zinc(ii))zinc(ii) diperchlorate acetonitrile solvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2014/5
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.6145(5)
_cell_length_b                   15.4076(4)
_cell_length_c                   16.3628(4)
_cell_measurement_reflns_used    9431
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.94
_cell_measurement_theta_min      3.65
_cell_volume                     4945.0(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50142
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         66.983
_diffrn_reflns_theta_min         3.648
_exptl_absorpt_coefficient_mu    4.745
_exptl_absorpt_correction_T_max  0.5907
_exptl_absorpt_correction_T_min  0.2277
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.443
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.569(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         8494
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0263P)^2^+1.4309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0491
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                8428
_reflns_number_total             8494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao7b01087_si_002.cif
_cod_data_source_block           Pna2(1)
_cod_database_code               4516917
_shelx_estimated_absorpt_t_min   0.228
_shelx_estimated_absorpt_t_max   0.591
_shelxl_version_number           2014/5
_shelx_res_checksum              50098
_shelx_hkl_checksum              88707