Optoelectronic and structural properties of a family of thiophene functionalized 1,5-dithia-2,4,6,8-tetrazocines
Afjeh, Soofieh S.; Leitch, Alicea A.; Korobkov, Ilia; Brusso, Jaclyn L.; RSC Advances 3 (2013) 23438–; doi:10.1039/c3ra44044c

data_7239254
_publ_section_title
;
 Optoelectronic and structural properties of a family of thiophene
 functionalized 1,5-dithia-2,4,6,8-tetrazocines
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              23438
_journal_paper_doi               10.1039/c3ra44044c
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C10 H4 Br2 N4 S4'
_chemical_formula_sum            'C10 H4 Br2 N4 S4'
_chemical_formula_weight         468.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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                 106.9430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.23430(10)
_cell_length_b                   6.04950(10)
_cell_length_c                   11.38010(10)
_cell_measurement_reflns_used    590
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.5
_cell_volume                     739.843(16)
_computing_cell_refinement       ApexII
_computing_data_collection       ApexII
_computing_data_reduction        ApexII
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker kappa APEX II'
_diffrn_measurement_method       'omega and phi scan'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11597
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.67
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 6
_diffrn_standards_interval_time  1
_diffrn_standards_number         2899
_exptl_absorpt_coefficient_mu    6.035
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.2334
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'APEX II'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.260
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0397
_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^)+(0.0146P)^2^+1.2420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                1408
_reflns_number_total             1771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra44044c.txt
_cod_data_source_block           br585br_0m
_cod_original_cell_volume        739.843(15)
_cod_original_sg_symbol_H-M      P2_1/c
_cod_database_code               7239254