The dynamic response of a flexible indium based metal-organic framework to gas sorption.
Li, Xingjun; Chen, Xueyuan; Jiang, Feilong; Chen, Lian; Lu, Shan; Chen, Qihui; Wu, Mingyan; Yuan, Daqiang; Hong, Maochun; Chemical communications (Cambridge, England) 52 (2016) 2277–2280; doi:10.1039/c5cc09461e

data_7118242
_publ_section_title
;
 The dynamic response of a flexible indium based metal-organic framework
 to gas sorption.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2277
_journal_page_last               2280
_journal_paper_doi               10.1039/c5cc09461e
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C40 H24 In N2 O8'
_chemical_formula_sum            'C40 H24 In N2 O8'
_chemical_formula_weight         775.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-05 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.001(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.9793(6)
_cell_length_b                   21.3293(4)
_cell_length_c                   26.4721(5)
_cell_measurement_reflns_used    14694
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.50
_cell_measurement_theta_min      0.964
_cell_volume                     15119.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       '\w scan'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14694
_diffrn_reflns_theta_full        73.50
_diffrn_reflns_theta_max         73.50
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_exptl_absorpt_coefficient_mu    2.719
_exptl_absorpt_correction_T_max  0.7727
_exptl_absorpt_correction_T_min  0.4093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3128
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.627
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14694
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+2.5177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                11291
_reflns_number_total             14694
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc09461e2.cif
_cod_data_source_block           complex-1a
_cod_depositor_comments
'Adding full bibliography for 7118241--7118242.cif.'
_cod_original_sg_symbol_H-M      I2/c
_cod_database_code               7118242