Zinc Chalcogenolate Complexes as Precursors to ZnE and Mn/ZnE (E = S, Se) Clusters
Chhatra B. Khadka; Andreas Eichhöfer; Florian Weigend; John F. Corrigan; Inorganic Chemistry 51 (2012) 2747–2756; doi:10.1021/ic200307g

data_4328472
_publ_contact_author_address
;Dept of Chemistry
The University of Western Ontario
London ON
N6A 5B7
;
_publ_contact_author_email       corrigan@uwo.ca
_publ_contact_author_name        'J. Corrigan'
_publ_section_title
;
 Zinc Chalcogenolate Complexes as Precursors to ZnE and Mn/ZnE (E = S, Se)
 Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2747
_journal_page_last               2756
_journal_paper_doi               10.1021/ic200307g
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C36 H96 Cl2 N12 Se13 Zn14, 9(C H2 Cl2)'
_chemical_formula_sum            'C45 H114 Cl20 N12 Se13 Zn14'
_chemical_formula_weight         3474.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.4740(7)
_cell_angle_beta                 92.7150(7)
_cell_angle_gamma                93.1470(8)
_cell_formula_units_Z            2
_cell_length_a                   13.5553(2)
_cell_length_b                   13.7348(2)
_cell_length_c                   28.9568(4)
_cell_measurement_reflns_used    39451
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.09
_cell_volume                     5300.89(13)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '\f scans, and \w scans with \k offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
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_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            50814
_diffrn_reflns_theta_full        29.21
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    8.106
_exptl_absorpt_correction_T_max  .198
_exptl_absorpt_correction_T_min  .119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
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_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.477
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.338
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         28166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.849
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200307g_si_002_1.cif
_cod_data_source_block           09138b
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4328472