Heteroaromaticity approached by charge density investigations and electronic structure calculations.
Hey, Jakob; Leusser, Dirk; Kratzert, Daniel; Fliegl, Heike; Dieterich, Johannes M.; Mata, Ricardo A.; Stalke, Dietmar; Physical chemistry chemical physics : PCCP 15 (2013) 20600–20610; doi:10.1039/c3cp53756k

data_7211490
_publ_section_title
;
 Heteroaromaticity approached by charge density investigations and
 electronic structure calculations.
;
_journal_issue                   47
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              20600
_journal_page_last               20610
_journal_paper_doi               10.1039/c3cp53756k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C14 H9 N2 P S2'
_chemical_formula_weight         300.32
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5748(14)
_cell_length_b                   7.2463(7)
_cell_length_c                   24.444(2)
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    15
_cell_measurement_theta_max      31.003
_cell_measurement_theta_min      3.2545
_cell_measurement_wavelength     0.71073
_cell_volume                     2581.6(4)
_computing_molecular_graphics
;
Volkov et al, (2006)
MoleCoolQt, Huebschle, 2011-2013
;
_computing_publication_material
;
Volkov et al, (2006)
MoleCoolQt, Huebschle, 2011-2013
;
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      15
_diffrn_detector                 'Bruker APEX2'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Ultra'
_diffrn_measurement_device_type  'Fixed Chi goniometer'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            195504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         53.312
_diffrn_reflns_theta_min         1.666
_diffrn_source                   'Bruker Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.8710
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS 2008/2'
_exptl_crystal_colour            colourless
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.434
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         15005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.015
_refine_ls_R_factor_gt           0.015
_refine_ls_shift/su_max          0.00033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.01 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14154
_reflns_number_total             15509
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cp53756k.txt
_cod_data_source_block           hpbth2
_cod_database_code               7211490
_shelx_estimated_absorpt_t_min   0.862
_shelx_estimated_absorpt_t_max   0.927