Two-dimensional hydrogen-bonded arrays in <i>p</i>-phenylazoanilinium oxalate
Mahmoudkhani, Amir H.; Langer, Vratislav; Acta Crystallographica Section E 57 (2001) o898–o900; doi:10.1107/S1600536801013885

data_2200572
_publ_section_title
;
 Two-dimensional hydrogen-bonded arrays in <i>p</i>-phenylazoanilinium
 oxalate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o898
_journal_page_last               o900
_journal_paper_doi               10.1107/S1600536801013885
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '2C12 H12 N3 1+, C2 O4 2-'
_chemical_formula_moiety         '2C12 H12 N3 1+, C2 O4 2-'
_chemical_formula_sum            'C26 H24 N6 O4'
_chemical_formula_weight         484.51
_chemical_name_systematic
;
Bis(p-phenylazoanilinium) oxalate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXTL
_cell_angle_alpha                92.0440(10)
_cell_angle_beta                 100.0450(10)
_cell_angle_gamma                112.9550(10)
_cell_formula_units_Z            1
_cell_length_a                   6.48750(10)
_cell_length_b                   7.01510(10)
_cell_length_c                   14.29910(10)
_cell_measurement_reflns_used    5443
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      1
_cell_volume                     586.169(14)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT and SADABS (Sheldrick, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean no
_diffrn_measured_fraction_theta_full .980
_diffrn_measured_fraction_theta_max .980
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .023
_diffrn_reflns_av_sigmaI/netI    .031
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7891
_diffrn_reflns_theta_full        30.5
_diffrn_reflns_theta_max         30.5
_diffrn_reflns_theta_min         2.9
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  no
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .096
_exptl_absorpt_correction_T_max  .976
_exptl_absorpt_correction_T_min  .910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             254
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .25
_refine_diff_density_max         .32
_refine_diff_density_min         -.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          .052
_refine_ls_R_factor_gt           .041
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0677P)^2^+0.0807P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .129
_reflns_number_gt                2858
_reflns_number_total             3499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6039.cif
_cod_data_source_block           I
_cod_original_cell_volume        586.169(13)
_cod_database_code               2200572