Fluorite-type coordination compound as iodide ion conductors: crystal structure and ionic conductivity
Chen, Xin; xue, chen; Liu, Shao-Xian; Liu, Jian-Lan; Yao, Zhi-Yuan; Ren, XiaoMing; Dalton Trans.  (2017) –; doi:10.1039/C7DT02458D

data_7044122
_publ_section_title
;
 Fluorite-type coordination compound as iodide ion conductors: crystal
 structure and ionic conductivity
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02458D
_journal_year                    2017
_chemical_formula_moiety         C6H20MnN6,C6H24MnN6,4(I)
_chemical_formula_sum            'C12 H44 I4 Mn2 N12'
_chemical_formula_weight         974.07
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-10 deposited with the CCDC.
2017-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                107.455(2)
_cell_angle_beta                 95.552(2)
_cell_angle_gamma                101.371(2)
_cell_formula_units_Z            2
_cell_length_a                   8.7613(6)
_cell_length_b                   14.3003(9)
_cell_length_c                   14.4830(10)
_cell_measurement_reflns_used    23974
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.929
_cell_volume                     1673.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23957
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_min         2.881
_exptl_absorpt_coefficient_mu    4.466
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.631
_refine_diff_density_min         -1.051
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         7758
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0307P)^2^+0.8590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5499
_reflns_number_total             7818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02458d2.cif
_cod_data_source_block           11
_cod_original_formula_sum        C12H44I4Mn2N12
_cod_database_code               7044122
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.645
_shelx_res_checksum              48866