Structural phase transitions induced by molecular motions within an (anilinium)(l-tartrate) ionic molecular crystal
Yoshii, Yuuya; Hoshino, Norihisa; Nakamura, Takayoshi; Akutagawa, Tomoyuki; CrystEngComm 14 (2012) 7458–; doi:10.1039/c2ce25945a

data_7214766
_publ_section_title
;
 Structural phase transitions induced by molecular motions within an
 (anilinium)(l-tartrate) ionic molecular crystal
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              7458
_journal_paper_doi               10.1039/c2ce25945a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C10 H13 N O6'
_chemical_formula_sum            'C10 H13 N O6'
_chemical_formula_weight         243.22
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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                100.1272(17)
_cell_angle_beta                 96.793(2)
_cell_angle_gamma                101.3496(18)
_cell_formula_units_Z            4
_cell_length_a                   8.0322(6)
_cell_length_b                   11.0953(8)
_cell_length_c                   13.0247(9)
_cell_measurement_reflns_used    5333
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.22
_cell_volume                     1106.18(14)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 10.000
_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_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10927
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             512.00
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     665
_refine_ls_number_reflns         8224
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2223
_reflns_number_gt                3984
_reflns_number_total             8224
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ce25945a.txt
_cod_data_source_block           2Ani-Tart300K
_cod_database_code               7214766