Hydrogen bonding in two solid phases of phenazine–chloranilic acid (1/1) determined at 170 and 93 K
Gotoh, Kazuma; Asaji, Tetsuo; Ishida, Hiroyuki; Acta Crystallographica Section C 63 (2007) o17–o20; doi:10.1107/S0108270106049468

data_2015728
_publ_section_title
;
 Hydrogen bonding in two solid phases of phenazine--chloranilic acid
 (1/1) determined at 170 and 93 K
;
_journal_coeditor_code           BM3017
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o17
_journal_page_last               o20
_journal_paper_doi               10.1107/S0108270106049468
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H8 N2, C6 H2 Cl2 O4'
_chemical_formula_moiety         'C12 H8 N2, C6 H2 Cl2 O4'
_chemical_formula_sum            'C18 H10 Cl2 N2 O4'
_chemical_formula_weight         389.19
_chemical_name_systematic
;
phenazine--chloranilic acid (1/1)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.8120(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.4268(2)
_cell_length_b                   3.79600(10)
_cell_length_c                   16.9218(3)
_cell_measurement_reflns_used    41779
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      40.4
_cell_measurement_theta_min      3.3
_cell_volume                     759.97(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID image plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            46939
_diffrn_reflns_theta_full        40.23
_diffrn_reflns_theta_max         40.23
_diffrn_reflns_theta_min         3.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.457
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSCOR; Higashi, 1995).
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.378
_refine_ls_abs_structure_details 'Flack (1983); 3778 Friedel pairs'
_refine_ls_abs_structure_Flack   0.48(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         9059
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0511P)^2^+0.1226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                7499
_reflns_number_total             9059
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bm3017.cif
_cod_data_source_block           II
_cod_database_code               2015728
_cod_database_fobs_code          2015728