Naphthalene-1,2,3-Dithiazolyl and Its Selenium-Containing Variants
Richard T. Oakley; Robert W. Reed; Craig M. Robertson; John F. Richardson; Inorganic Chemistry 44 (2005) 1837–1845; doi:10.1021/ic048534e

data_4300864
_publ_section_title
;
Naphthalene-1,2,3-Dithiazolyl and Its Selenium-Containing Variants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1837
_journal_page_last               1845
_journal_paper_doi               10.1021/ic048534e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C10 H6 Cl4 Ga N Se2'
_chemical_formula_sum            'C10 H6 Cl4 Ga N Se2'
_chemical_formula_weight         509.60
_chemical_name_common            'Se-Se-N gallate'
_chemical_name_systematic
;
3H-naphtho[1,2-d][1,2,3]diselenazolylium tetrachlorogallate
;
_space_group_IT_number           2
_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                100.530(7)
_cell_angle_beta                 104.778(8)
_cell_angle_gamma                92.760(8)
_cell_formula_units_Z            2
_cell_length_a                   7.790(4)
_cell_length_b                   10.009(5)
_cell_length_c                   10.109(5)
_cell_measurement_reflns_used    2318
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.65
_cell_volume                     745.6(7)
_computing_cell_refinement       'SAINT 6.22 (Bruker, 2001)'
_computing_data_collection       'SMART 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT 6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker, 2001)'
_computing_publication_material  'SHELXTL 6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-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  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0836
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6767
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.429
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (George Sheldrick)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3453
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0211P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                2364
_reflns_number_total             3453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048534esi20041220_010846_1.cif
_cod_data_source_block           rto10rt
_cod_original_cell_volume        745.5(7)
_cod_original_sg_symbol_Hall     P-1
_cod_database_code               4300864