Water-Stable In(III)-Based Metal-Organic Frameworks with Rod-Shaped Secondary Building Units: Single-Crystal to Single-Crystal Transformation and Selective Sorption of C2H2 over CO2 and CH4.
Guo, Zhen-Ji; Yu, Jiamei; Zhang, Yong-Zheng; Zhang, Jian; Chen, Ya; Wu, Yufeng; Xie, Lin-Hua; Li, Jian-Rong; Inorganic chemistry 56 (2017) 2188–2197; doi:10.1021/acs.inorgchem.6b02840

data_4345345
_publ_section_title
;
 Water-Stable In(III)-Based Metal-Organic Frameworks with Rod-Shaped
 Secondary Building Units: Single-Crystal to Single-Crystal Transformation
 and Selective Sorption of C2H2 over CO2 and CH4.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2188
_journal_page_last               2197
_journal_paper_doi               10.1021/acs.inorgchem.6b02840
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C36 H35 In3 O16'
_chemical_formula_weight         1068.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.0080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.5812(2)
_cell_length_b                   23.6815(2)
_cell_length_c                   18.1914(2)
_cell_measurement_reflns_used    14110
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5480
_cell_measurement_theta_min      3.4510
_cell_volume                     6452.09(13)
_computing_cell_refinement
; 
'Wed Aug 31 23:35:07 2016' 
;
_computing_data_collection
; 
'Wed Aug 31 23:35:07 2016' 
;
_computing_data_reduction
; 
'Wed Aug 31 23:35:07 2016' 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.029
_diffrn_reflns_theta_min         3.492
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Wed Aug 31 23:35:07 2016' 
;
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description
; 
'Wed Aug 31 23:35:07 2016' 
;
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.960
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         12805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0507P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9864
_reflns_number_total             12805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02840_si_002.cif
_cod_data_source_block           BUT_70_recovered_from_BUT_70A
_cod_database_code               4345345
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.314
_shelx_estimated_absorpt_t_max   0.392
_shelx_res_checksum              15815
_shelx_hkl_checksum              37113
_shelx_fab_checksum              4150