Benzene-1,3,5-tricarboxylic acid‒1,2-bis(1,2,4-triazol-4-yl)ethane‒water (4/1/2)
Habib, Hesham A.; Janiak, Christoph; Acta Crystallographica Section E 64 (2008) o1199–; doi:10.1107/S1600536808015808

data_2218748
_publ_section_title
;
 Benzene-1,3,5-tricarboxylic
 acid--1,2-bis(1,2,4-triazol-4-yl)ethane--water (4/1/2)
;
_journal_coeditor_code           KJ2089
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1199
_journal_paper_doi               10.1107/S1600536808015808
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '4C9 H6 O6 , C6 H8 N6 , 2H2 O'
_chemical_formula_moiety         '4C9 H6 O6 , C6 H8 N6 , 2H2 O'
_chemical_formula_sum            'C21 H18 N3 O13'
_chemical_formula_weight         1040.76
_chemical_name_systematic
;
benzene-1,3,5-tricarboxylic acid--1,2-bis(1,2,4-triazol-4-yl)ethane--water
(4/1/2)
;
_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           SHELXL97
_cell_angle_alpha                108.8010(10)
_cell_angle_beta                 98.7370(10)
_cell_angle_gamma                113.3400(10)
_cell_formula_units_Z            1
_cell_length_a                   9.79890(10)
_cell_length_b                   10.7511(2)
_cell_length_c                   12.6578(2)
_cell_measurement_reflns_used    5028
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.23
_cell_volume                     1097.44(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2006)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20984
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_correction_T_min  0.9522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0562P)^2^+0.0985P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                3452
_reflns_number_total             4824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kj2089.cif
_cod_data_source_block           I
_cod_database_code               2218748
_cod_database_fobs_code          2218748