Coexistence of cages and one-dimensional channels in a porous MOF with high H2 and CH4 uptakes
Jiandong Pang; Feilong Jiang; Mingyan Wu; Daqiang Yuan; Kang Zhou; Jinjie Qian; Kongzhao Sua; Maochun Hong; Chem.Commun. 50 (2014) 2834–; doi:10.1039/c3cc48381a

data_7112055
_publ_section_title
;
 Coexistence of cages and one-dimensional channels in a porous MOF with
 high H2 and CH4 uptakes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2834
_journal_paper_doi               10.1039/c3cc48381a
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C84 H54 Cu6 O33'
_chemical_formula_weight         1972.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_Hall           '-P 4 2'
_space_group_name_H-M_alt        'P 4/m m m'
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2922(13)
_cell_length_b                   30.2922(13)
_cell_length_c                   29.597(3)
_cell_measurement_reflns_used    6544
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      39.7660
_cell_measurement_theta_min      3.6000
_cell_volume                     27159(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.818
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1763
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.818
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            103205
_diffrn_reflns_point_group_measured_fraction_full 0.818
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         59.958
_diffrn_reflns_theta_min         4.128
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53762
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.482
_exptl_crystal_description       block
_exptl_crystal_F_000             3984
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         10997
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.2416
_refine_ls_R_factor_gt           0.1514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3906
_refine_ls_wR_factor_ref         0.4281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3835
_reflns_number_total             10997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3cc48381a.txt
_cod_data_source_block           1
_cod_database_code               7112055
_shelxl_version_number           2013-2
_shelx_res_checksum              26246
_shelx_hkl_checksum              87512