Benzene-1,3,5-tricarboxylic acid–1,10-bis(1,2,4-triazol-1-yl)decane–water (1/1/2)
Zhao, Lian-Peng; Acta Crystallographica Section E 66 (2010) o3083–; doi:10.1107/S1600536810044673

data_2228347
_publ_section_title
;
 Benzene-1,3,5-tricarboxylic
 acid--1,10-bis(1,2,4-triazol-1-yl)decane--water (1/1/2)
;
_journal_coeditor_code           HB5722
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3083
_journal_paper_doi               10.1107/S1600536810044673
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C14 H24 N6, C9 H6 O6, 2H2 O'
_chemical_formula_moiety         'C14 H24 N6, C9 H6 O6, 2(H2 O)'
_chemical_formula_sum            'C23 H34 N6 O8'
_chemical_formula_weight         522.56
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid--1,10-bis(1,2,4-triazol-1-yl)decane--water
(1/1/2)
;
_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           SHELXL-97
_cell_angle_alpha                101.790(4)
_cell_angle_beta                 105.800(4)
_cell_angle_gamma                92.740(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7715(6)
_cell_length_b                   11.4405(6)
_cell_length_c                   11.7458(6)
_cell_measurement_reflns_used    4921
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      3.0
_cell_volume                     1355.13(13)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0297
_diffrn_reflns_av_sigmaI/netI    0.1112
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8774
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis CCD; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0072P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                1989
_reflns_number_total             4921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5722.cif
_cod_data_source_block           I
_cod_original_cell_volume        1355.13(12)
_cod_database_code               2228347
_cod_database_fobs_code          2228347