Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).
Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki; The journal of physical chemistry. B 119 (2015) 1768–1777; doi:10.1021/jp5112026

data_1518559
_publ_section_title
;
 Mesophases and Ionic Conductivities of Simple Organic Salts of
 M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)).
;
_journal_issue                   4
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              1768
_journal_page_last               1777
_journal_paper_doi               10.1021/jp5112026
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'C7 H5 I K O2.5'
_chemical_formula_sum            'C7 H5 I K O2.5'
_chemical_formula_weight         295.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                83.8320
_cell_angle_beta                 83.4460
_cell_angle_gamma                84.6060
_cell_formula_units_Z            4
_cell_length_a                   6.3689
_cell_length_b                   7.4984
_cell_length_c                   18.6977
_cell_measurement_reflns_used    5246
_cell_measurement_temperature    123
_cell_measurement_theta_max      68.23
_cell_measurement_theta_min      4.79
_cell_volume                     878.942
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1647
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9445
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        68.230
_diffrn_reflns_theta_max         68.230
_diffrn_reflns_theta_min         4.784
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.538
_exptl_absorpt_correction_T_max  0.197
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             556.00
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.81
_refine_diff_density_min         -2.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3131
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1974
_reflns_number_gt                2454
_reflns_number_total             3131
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            jp5112026_si_002.cif
_cod_data_source_block           131006-KI-K2
_cod_depositor_comments
'Adding full bibliography for 1518557--1518561.cif.'
_cod_original_cell_volume        878.9269
_cod_database_code               1518559