Resonance-stabilized partial proton transfer in hydrogen bonds of incommensurate phenazine-chloranilic acid
Noohinejad, Leila; Mondal, Swastik; Ali, Sk Imran; Dey, Somnath; van Smaalen, Sander; Schönleber, Andreas; Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials 71 (2015) 228–234; doi:10.1107/S2052520615004084

data_2310766
_publ_section_title
;
 Resonance-stabilized partial proton transfer in hydrogen bonds of
 incommensurate phenazine-chloranilic acid
;
_journal_coden_ASTM              ACSBDA
_journal_coeditor_code           DK5030
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science, Crystal
 Engineering and Materials
;
_journal_page_first              228
_journal_page_last               234
_journal_paper_doi               10.1107/S2052520615004084
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C12 H8 N2, C6 H2 Cl2 O4'
_chemical_formula_sum            'C18 H10 Cl2 N2 O4'
_chemical_formula_weight         389.2
_space_group_IT_number           4
_space_group_ssg_name            P21(1/2\b1/2)0
_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
_cell_angle_beta                 107.789(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3720(2)
_cell_length_b                   3.7649(5)
_cell_length_c                   16.831(2)
_cell_measurement_temperature    139
_cell_modulation_dimension       1
_cell_volume                     746.49(14)
_computing_cell_refinement       Eval15
_computing_data_collection       Eval15
_computing_data_reduction        Eval15
_computing_molecular_graphics    'DIAMOND Version 3'
_computing_publication_material  Jana2006
_computing_structure_refinement  Jana2006
_diffrn_ambient_temperature      139
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.48
_diffrn_measurement_device       'Huber four-cycle Kappa diffractometer'
_diffrn_measurement_device_type  'Marresearch, marCCD 165'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -33
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_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9910
_exptl_absorpt_correction_T_min  0.7769
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS;Sheldrick,2008
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.7309
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_exptl_crystal_size_mid          0.125
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_refine_ls_abs_structure_details
'  6649 of Friedel pairs used in the refinement'
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0677
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                8092
_reflns_number_total             15433
_reflns_threshold_expression     I>3\s(I)
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_cod_database_code               2310766