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_7214765
_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                101.247(3)
_cell_angle_beta                 95.778(4)
_cell_angle_gamma                101.541(3)
_cell_formula_units_Z            4
_cell_length_a                   8.0038(6)
_cell_length_b                   11.0971(8)
_cell_length_c                   13.0242(13)
_cell_measurement_reflns_used    5280
_cell_measurement_temperature    250
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.23
_cell_volume                     1099.83(16)
_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      250
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0222
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10810
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_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         0.360
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8149
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1297P)^2^+0.0463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2106
_reflns_number_gt                3851
_reflns_number_total             8149
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ce25945a.txt
_cod_data_source_block           2Ani-Tart
_cod_database_code               7214765