Postsynthesis Modification of a Porous Coordination Polymer by LiCl To Enhance H+ Transport
Satoshi Horike; Yusuke Kamitsubo; Munehiro Inukai; Tomohiro Fukushima; Daiki Umeyama; Tomoya Itakura; Susumu Kitagawa; Journal of the American Chemical Society 135 (2013) 4612–4615; doi:10.1021/ja3122872

data_4119498
_publ_section_title
;
 Postsynthesis Modification of a Porous Coordination Polymer by LiCl To
 Enhance H+ Transport
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4612
_journal_page_last               4615
_journal_paper_doi               10.1021/ja3122872
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C2 Ca0.5 Cl0.25 O2.25'
_chemical_formula_weight         88.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   13.6253(16)
_cell_length_b                   13.6253(16)
_cell_length_c                   7.6476(9)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3
_cell_volume                     1419.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5309
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.8211
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       Rod
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.488
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.250
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.9(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         823
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0821
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1769P)^2^+9.8534P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2565
_refine_ls_wR_factor_ref         0.2579
_reflns_number_gt                816
_reflns_number_total             823
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3122872_si_002.cif
_cod_data_source_block           ydkr
_cod_original_formula_sum        'C2 Ca0.50 Cl0.25 O2.25'
_cod_database_code               4119498