1,1'-(Butane-1,4-diyl)di-1<i>H</i>-imidazole–benzene-1,3,5-triol–water (1/1/1)
Gao, Jin-Sheng; Yu, Ying-Hui; Hou, Guang-Feng; Acta Crystallographica Section E 64 (2008) o1560–; doi:10.1107/S160053680802240X

data_2218959
_publ_section_title
;
 1,1'-(Butane-1,4-diyl)di-1<i>H</i>-imidazole--benzene-1,3,5-triol--water
 (1/1/1)
;
_journal_coeditor_code           CV2422
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1560
_journal_paper_doi               10.1107/S160053680802240X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C10 H14 N4, C6 H6 O3, H2 O'
_chemical_formula_moiety         'C10 H14 N4, C6 H6 O3, H2 O'
_chemical_formula_sum            'C16 H22 N4 O4'
_chemical_formula_weight         334.38
_chemical_name_systematic
;1,1'-(Butane-1,4-diyl)di-1<i>H</i>-imidazole--benzene-1,3,5-triol--water
 (1/1/1)
;
_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
_cell_angle_alpha                98.40(3)
_cell_angle_beta                 92.93(2)
_cell_angle_gamma                117.47(3)
_cell_formula_units_Z            2
_cell_length_a                   7.964(5)
_cell_length_b                   8.405(7)
_cell_length_c                   14.800(9)
_cell_measurement_reflns_used    5362
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.05
_cell_volume                     861.6(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_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      291(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8527
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9820
_exptl_absorpt_correction_T_min  0.9710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0568
_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^)+(0.1078P)^2^+0.0441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1950
_reflns_number_gt                2370
_reflns_number_total             3911
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2422.cif
_cod_data_source_block           I
_cod_original_cell_volume        861.5(10)
_cod_database_code               2218959
_cod_database_fobs_code          2218959