<i>n</i>-Propyl gallate–acetonitrile (2/1)
Mizuguchi, Jin; Hitachi, Akio; Iwata, Shohei; Makino, Takashi; Acta Crystallographica Section E 61 (2005) o2593–o2595; doi:10.1107/S1600536805022166

data_2206510
_publ_section_title
;
 <i>n</i>-Propyl gallate--acetonitrile (2/1)
;
_journal_coeditor_code           OB6543
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2593
_journal_page_last               o2595
_journal_paper_doi               10.1107/S1600536805022166
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '2C10 H12 O5 , C2 H3 N'
_chemical_formula_moiety         '2C10 H12 O5 , C2 H3 N'
_chemical_formula_sum            'C22 H27 N O10'
_chemical_formula_weight         465.45
_chemical_name_systematic
;
n-Propyl gallate--acetonitrile (2/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.648(9)
_cell_angle_beta                 74.069(10)
_cell_angle_gamma                81.488(11)
_cell_formula_units_Z            2
_cell_length_a                   8.5884(11)
_cell_length_b                   11.3727(13)
_cell_length_c                   12.5530(14)
_cell_measurement_reflns_used    8945
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.9
_cell_volume                     1089.1(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-F imaging-plate'
_diffrn_measurement_method       '48 frames, \D \w = 15\%'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9830
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             492.0
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.888
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3588
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.0021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + {0.05[max(Fo^2^,0) + 2Fc^2^]/3}^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                3257
_reflns_number_total             3588
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6543.cif
_cod_data_source_block           III
_cod_database_code               2206510