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_4328474
_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_sum            'C45 H110 Cl20 Mn N12 Se13 Zn13'
_chemical_formula_weight         3459.68
_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                99.455(2)
_cell_angle_beta                 92.747(2)
_cell_angle_gamma                93.280(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5535(7)
_cell_length_b                   13.7519(7)
_cell_length_c                   28.9793(15)
_cell_measurement_reflns_used    9751
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.20
_cell_volume                     5310.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0883
_diffrn_reflns_av_sigmaI/netI    0.0572
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            261422
_diffrn_reflns_theta_full        29.19
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    7.985
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.164
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             3322
_exptl_crystal_size_max          0.034
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.022
_refine_diff_density_max         2.165
_refine_diff_density_min         -2.213
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         28609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+86.8251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                19534
_reflns_number_total             28609
_reflns_threshold_expression     >2sigma(I)
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_cod_database_code               4328474