1,2-Bis(pyridin-4-yl)diazene–3,4,5-trihydroxybenzoic acid–methanol (3/2/2)
Rusu, Elena; Shova, Sergiu; Rusu, Gheorghe; Acta Crystallographica Section E 68 (2012) o2436–; doi:10.1107/S1600536812031029

data_2235935
_publ_section_title
;
 1,2-Bis(pyridin-4-yl)diazene--3,4,5-trihydroxybenzoic acid--methanol
 (3/2/2)
;
_journal_coeditor_code           NK2169
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2436
_journal_paper_doi               10.1107/S1600536812031029
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '3C10 H8 N4, 2C7 H6 O5, 2C H4 O'
_chemical_formula_moiety         '3(C10 H8 N4), 2(C7 H6 O5), 2(C H4 O)'
_chemical_formula_sum            'C46 H44 N12 O12'
_chemical_formula_weight         956.93
_chemical_name_common
;
gallic acid-4,4'-<i>trans</i>-azo-dipyridine methanol solvate
;
_chemical_name_systematic
;
1,2-Bis(pyridin-4-yl)diazene--3,4,5-trihydroxybenzoic acid--methanol (3/2/2)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 93.427(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.555(5)
_cell_length_b                   11.711(5)
_cell_length_c                   14.213(5)
_cell_measurement_reflns_used    2093
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      29.4275
_cell_measurement_theta_min      2.6580
_cell_volume                     2252.2(15)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 16.1593
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9591
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            'light red'
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0549
_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^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                3050
_reflns_number_total             4431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2169.cif
_cod_data_source_block           I
_cod_database_code               2235935
_cod_database_fobs_code          2235935