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_4345344
_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 H33 In3 O15'
_chemical_formula_weight         1050.08
_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   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.883(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7359(2)
_cell_length_b                   24.2569(4)
_cell_length_c                   18.6902(3)
_cell_measurement_reflns_used    14953
_cell_measurement_temperature    353(2)
_cell_measurement_theta_max      73.8650
_cell_measurement_theta_min      4.3740
_cell_volume                     6456.64(18)
_computing_cell_refinement
; 
'Wed Jun 01 23:02:11 2016' 
;
_computing_data_collection
; 
'Wed Jun 01 23:02:11 2016' 
;
_computing_data_reduction
; 
'Wed Jun 01 23:02:11 2016' 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      353(2)
_diffrn_detector_area_resol_mean 10.3376
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0664
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32862
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        65.078
_diffrn_reflns_theta_max         65.078
_diffrn_reflns_theta_min         3.599
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    8.848
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Wed Jun 01 23:02:11 2016' 
;
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description
; 
'Wed Jun 01 23:02:11 2016' 
;
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.092
_refine_diff_density_min         -1.667
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         10997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+31.3311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1156
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8756
_reflns_number_total             10997
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02840_si_002.cif
_cod_data_source_block           BUT_70B
_cod_database_code               4345344
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.284
_shelx_estimated_absorpt_t_max   0.417
_shelx_res_checksum              51271
_shelx_hkl_checksum              94548