7,8-Dichloro-1,2,3,4-tetrahydrophenazine
Cesar H. Zambrano; Robert D. Pike; Ricky Joseph Paul Gibson; Barger, Brittany D.; Eric Efrain Dueno; Acta Crystallographica Section E 63 (2007) o3841–o3841; doi:10.1107/S1600536807032874

data_2215256
_publ_section_title
;
 7,8-Dichloro-1,2,3,4-tetrahydrophenazine
;
_journal_coeditor_code           RT2001
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3841
_journal_page_last               o3841
_journal_paper_doi               10.1107/S1600536807032874
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H10 Cl2 N2'
_chemical_formula_moiety         'C12 H10 Cl2 N2'
_chemical_formula_sum            'C12 H10 Cl2 N2'
_chemical_formula_weight         253.12
_chemical_name_systematic
;
7,8-dichloro-1,2,3,4-tetrahydrophenazine
;
_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                85.720(2)
_cell_angle_beta                 82.122(2)
_cell_angle_gamma                83.572(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3442(3)
_cell_length_b                   7.3885(3)
_cell_length_c                   11.7831(5)
_cell_measurement_reflns_used    71
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      41.0
_cell_measurement_theta_min      9.5
_cell_volume                     542.68(4)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'XSHELL (Bruker, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       '\w and \y'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9473
_diffrn_reflns_theta_full        66.98
_diffrn_reflns_theta_max         66.98
_diffrn_reflns_theta_min         3.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.127
_exptl_absorpt_correction_T_max  0.6845
_exptl_absorpt_correction_T_min  0.2670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.0594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1810
_reflns_number_total             1868
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rt2001.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2215256
_cod_database_fobs_code          2215256