Tris[2-(4-hydroxybenzoyloxy)ethyl]ammonium chloride
Zhang, Zhong; Li, Yi-Zhi; Wu, Li-Zhen; Feng, Xi-Mei; Wang, Zhi-Lin; Acta Crystallographica, Section E 62 (2006) m2823–m2825; doi:10.1107/S1600536806040001

data_2211142
_publ_section_title
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Tris[2-(4-hydroxybenzoyloxy)ethyl]ammonium chloride
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_journal_coeditor_code           OB2071
_journal_issue                   11
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m2823
_journal_page_last               m2825
_journal_paper_doi               10.1107/S1600536806040001
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C27 H28 N O9 + , Cl -'
_chemical_formula_moiety         'C27 H28 N O9 + , Cl -'
_chemical_formula_sum            'C27 H28 Cl N O9'
_chemical_formula_weight         545.95
_chemical_name_systematic
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Tris[2-(4-hydroxybenzoyloxy)ethyl]ammonium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.603(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.963(2)
_cell_length_b                   15.857(3)
_cell_length_c                   14.939(2)
_cell_measurement_reflns_used    694
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      14.15
_cell_measurement_theta_min      2.25
_cell_volume                     2596.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13035
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0586P)^2^+1.6462P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                3908
_reflns_number_total             5048
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2071.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2211142