<i>n</i>-Propyl gallate‒chloroform (3/0.5)
Iwata, Shohei; Hitachi, Akio; Makino, Takashi; Mizuguchi, Jin; Acta Crystallographica Section E 61 (2005) o2587–o2589; doi:10.1107/S1600536805022154

data_2206509
_publ_section_title
;
 <i>n</i>-Propyl gallate--chloroform (3/0.5)
;
_journal_coeditor_code           OB6542
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2587
_journal_page_last               o2589
_journal_paper_doi               10.1107/S1600536805022154
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '3C10 H12 O5 , 0.5C H Cl3'
_chemical_formula_moiety         '3C10 H12 O5 , 0.5C H Cl3'
_chemical_formula_sum            'C30.5 H36.5 Cl1.5 O15'
_chemical_formula_weight         696.29
_chemical_name_systematic
;
n-Propyl gallate--chloroform (3/0.5)
;
_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                64.306(8)
_cell_angle_beta                 80.219(9)
_cell_angle_gamma                87.010(9)
_cell_formula_units_Z            2
_cell_length_a                   9.9393(11)
_cell_length_b                   12.7780(14)
_cell_length_c                   13.9890(15)
_cell_measurement_reflns_used    13339
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.6
_cell_volume                     1577.3(3)
_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  'Crystal Structure (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-F Imaging Plate'
_diffrn_measurement_method       '48 frames, \D \w = 15\%'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14658
_diffrn_reflns_theta_full        68.17
_diffrn_reflns_theta_max         68.17
_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             730.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.428
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5231
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.0000
_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         0.2010
_reflns_number_gt                4533
_reflns_number_total             5231
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            ob6542.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C30.50 H36.50 Cl1.50 O15'
_cod_database_code               2206509