A low band gap iron sulfide hybrid semiconductor with unique 2D [Fe(16)S(20)](8-) layer and reduced thermal conductivity.
Wu, Min; Rhee, Jessica; Emge, Thomas J; Yao, Hongbin; Cheng, Jen-Hau; Thiagarajan, Suraj; Croft, Mark; Yang, Ronggui; Li, Jing; Chemical communications (Cambridge, England) 46 (2010) 1649–1651; doi:10.1039/b920118a

data_7105274
_publ_section_title
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 A low band gap iron sulfide hybrid semiconductor with unique 2D
 [Fe(16)S(20)](8-) layer and reduced thermal conductivity.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1649
_journal_page_last               1651
_journal_paper_doi               10.1039/b920118a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety
'(Fe16 S20)-2, 2(Fe 3(N2 C2 H8)), (N2 C2 H10)+2'
_chemical_formula_sum            'C14 H58 Fe18 N14 S20'
_chemical_formula_weight         2069.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 90.314(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3836(15)
_cell_length_b                   33.209(6)
_cell_length_c                   20.450(4)
_cell_measurement_reflns_used    2178
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.31
_cell_measurement_theta_min      2.50
_cell_volume                     5693.5(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL, SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL, SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'SMART APEX CCD area detector'
_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  0.0946
_diffrn_reflns_av_sigmaI/netI    0.1417
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19953
_diffrn_reflns_theta_full        23.34
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    5.194
_exptl_absorpt_correction_T_max  0.427
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .005
_refine_diff_density_max         1.523
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     923
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+160.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2279
_reflns_number_gt                4250
_reflns_number_total             7844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b920118a.txt
_cod_data_source_block           jr1-14d2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105274