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_7118241
_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  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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
;
2014-01-20 deposited with the CCDC.
2015-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 120.798(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.286(4)
_cell_length_b                   20.9422(3)
_cell_length_c                   27.5862(15)
_cell_measurement_reflns_used    16845
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1650
_cell_measurement_theta_min      3.7200
_cell_volume                     14037(2)
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            42886
_diffrn_reflns_theta_full        73.53
_diffrn_reflns_theta_max         73.53
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    2.929
_exptl_absorpt_correction_T_max  0.7583
_exptl_absorpt_correction_T_min  0.3871
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.734
_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          0.25
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.175
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         13842
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0597
_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^)+(0.1350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1802
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                9682
_reflns_number_total             13842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc09461e2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
'Adding full bibliography for 7118241--7118242.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7118241