Experimental and Theoretical Investigation of the Molecular and Electronic Structure of [Zn4(μ4-S){μ-S2As(CH3)2}6] and [Cd4(μ4-S){μ-S2As(CH3)2}6]: Two Possible Molecular Models of Extended Metal Chalcogenide Semiconductors
Alberto Albinati; Maurizio Casarin; Chiara Maccato; Luciano Pandolfo; Andrea Vittadini; Inorganic Chemistry 38 (1999) 1145–1152; doi:10.1021/ic980914a

data_4321831
_publ_section_title
;
 Experimental and Theoretical Investigation of the Molecular and
 Electronic Structure of [Zn4(\m4-S){\m-S2As(CH3)2}6] and
 [Cd4(\m4-S){\m-S2As(CH3)2}6]: Two Possible Molecular Models of Extended
 Metal Chalcogenide Semiconductors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1145
_journal_page_last               1152
_journal_paper_doi               10.1021/ic980914a
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         C12H36As6Cl1.5S13Zn4
_chemical_formula_sum            'C56 H162 As24 Cl6 S52 Zn16'
_chemical_formula_weight         1361.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.4228(7)
_cell_length_b                   18.3720(5)
_cell_length_c                   32.3758(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    198(2)
_cell_measurement_theta_max      49.0
_cell_measurement_theta_min      0.0
_cell_volume                     18001.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      198(2)
_diffrn_measured_fraction_theta_full 0.860
_diffrn_measured_fraction_theta_max 0.860
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30401
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    7.189
_exptl_absorpt_correction_T_max  0.5334
_exptl_absorpt_correction_T_min  0.1611
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10816
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.225
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1347
_refine_ls_number_reflns         30401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          8.299
_refine_ls_shift/su_mean         0.185
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+240.3627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1305
_reflns_number_gt                22418
_reflns_number_total             30401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic980914a.cif
_cod_data_source_block           ZnS
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+240.3627P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+240.3627P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321831