Iodine uptake and enhanced electrical conductivity in a porous coordination polymer based on cucurbit[6]uril
Lin, Jing-Xiang; Liang, Jun; Feng, Ji-Fei; Karadeniz, Bahar; Lü, Jian; Cao, Rong; Inorganic Chemistry Frontiers 3 (2016) 1393–; doi:10.1039/C6QI00305B

data_4349534
_publ_section_title
;
 Iodine uptake and enhanced electrical conductivity in a porous
 coordination polymer based on cucurbit[6]uril
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1393
_journal_paper_doi               10.1039/C6QI00305B
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         C36H36N24O12,2Na+3H2O,2I-,2H2O
_chemical_formula_sum            'C36 H36 I2 N24 Na2 O20'
_chemical_formula_weight         1440.67
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2016-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.6184(7)
_cell_length_b                   15.9574(10)
_cell_length_c                   15.0119(11)
_cell_measurement_reflns_used    4327
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.22
_cell_measurement_theta_min      4.04
_cell_volume                     2783.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Agilent Supranova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6700
_diffrn_reflns_theta_full        73.22
_diffrn_reflns_theta_max         73.22
_diffrn_reflns_theta_min         4.04
_exptl_absorpt_coefficient_mu    9.857
_exptl_absorpt_correction_T_max  0.5060
_exptl_absorpt_correction_T_min  0.2699
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.700
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2829
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1443P)^2^+4.6915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2055
_refine_ls_wR_factor_ref         0.2235
_reflns_number_gt                2196
_reflns_number_total             2829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00305b2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               4349534