Multipoint interactions enhanced H2 storage and organosulfur removal in a microporous metal‒organic framework
He, Wen-Wen; Li, Shun-Li; Li, Wen-Liang; Li, Ji-Sen; Yang, Guang-Sheng; Zhang, Shu-Ran; Lan, Ya-Qian; Shen, Ping; Su, Zhong-Min; Journal of Materials Chemistry A 1 (2013) 11111–; doi:10.1039/c3ta12662e

data_7239545
_publ_section_title
;
 Multipoint interactions enhanced H2 storage and organosulfur removal in a
 microporous metal--organic framework
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              11111
_journal_paper_doi               10.1039/c3ta12662e
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C110 H184 N14 O44 Cu4'
_chemical_formula_sum            'C110 H184 Cu4 N14 O44'
_chemical_formula_weight         2659.76
_space_group_IT_number           76
_space_group_name_Hall           'P 4w'
_space_group_name_H-M_alt        'P 41'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 41'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   26.070(5)
_cell_length_b                   26.070(5)
_cell_length_c                   18.601(5)
_cell_measurement_temperature    293(2)
_cell_volume                     12642(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.013
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.257
_refine_diff_density_min         -2.404
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.484(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         21703
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          14.219
_refine_ls_shift/su_mean         0.088
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1292P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2200
_reflns_number_gt                16340
_reflns_number_total             21703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta12662e.txt
_cod_data_source_block           mm
_cod_original_sg_symbol_H-M      P41
_cod_original_formula_sum        'C110 H184 N14 O44 Cu4'
_cod_database_code               7239545