Thiolate versus Selenolate: Structure, Stability, and Charge Transfer Properties.
Ossowski, Jakub; Wächter, Tobias; Silies, Laura; Kind, Martin; Noworolska, Agnieszka; Blobner, Florian; Gnatek, Dominika; Rysz, Jakub; Bolte, Michael; Feulner, Peter; Terfort, Andreas; Cyganik, Piotr; Zharnikov, Michael; ACS nano 9 (2015) 4508–4526; doi:10.1021/acsnano.5b01109

data_4516815
_publ_section_title
;
 Thiolate versus Selenolate: Structure, Stability, and Charge Transfer
 Properties.
;
_journal_issue                   4
_journal_name_full               'ACS nano'
_journal_page_first              4508
_journal_page_last               4526
_journal_paper_doi               10.1021/acsnano.5b01109
_journal_volume                  9
_journal_year                    2015
_chemical_formula_moiety         'C11 H6 Br N'
_chemical_formula_sum            'C11 H6 Br N'
_chemical_formula_weight         232.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                83.224(12)
_cell_angle_beta                 75.230(11)
_cell_angle_gamma                84.630(12)
_cell_formula_units_Z            1
_cell_length_a                   4.7861(7)
_cell_length_b                   5.9851(9)
_cell_length_c                   7.9546(11)
_cell_measurement_reflns_used    7870
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      3.5
_cell_volume                     218.31(6)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Genix 3D multilayer optics'
_diffrn_radiation_source         'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6118
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         3.44
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.649
_exptl_absorpt_correction_T_max  0.7074
_exptl_absorpt_correction_T_min  0.2643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             114
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.965
_refine_diff_density_min         -2.396
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.411
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1015
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.409
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.1273
_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^)+(0.0000P)^2^+4.3086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3192
_refine_ls_wR_factor_ref         0.3193
_reflns_number_gt                1004
_reflns_number_total             1015
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nn5b01109_si_002.cif
_cod_data_source_block           te32
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        218.31(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4516815