Applying the Power of Reticular Chemistry to Finding the Missing alb-MOF Platform Based on the (6,12)-Coordinated Edge-Transitive Net.
Chen, Zhijie; Weseliński, Łukasz J; Adil, Karim; Belmabkhout, Youssef; Shkurenko, Aleksander; Jiang, Hao; Bhatt, Prashant M.; Guillerm, Vincent; Dauzon, Emilie; Xue, Dong-Xu; O'Keeffe, Michael; Eddaoudi, Mohamed; Journal of the American Chemical Society 139 (2017) 3265–3274; doi:10.1021/jacs.7b00219

data_4125677
_publ_section_title
;
 Applying the Power of Reticular Chemistry to Finding the Missing alb-MOF
 Platform Based on the (6,12)-Coordinated Edge-Transitive Net.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3265
_journal_page_last               3274
_journal_paper_doi               10.1021/jacs.7b00219
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety
'In3 (O) (C132 H78 O30 12-)0.5 (C H O2 1-) (H2 O)2, 7/12(C3 H7 N O), 3/4(H2 O)'
_chemical_formula_sum            'C68.75 H49.58 In3 N0.58 O21.33'
_chemical_formula_weight         1569.63
_space_group_crystal_system      hexagonal
_space_group_IT_number           175
_space_group_name_Hall           '-P 6'
_space_group_name_H-M_alt        'P 6/m'
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   39.039(2)
_cell_length_b                   39.039(2)
_cell_length_c                   24.901(1)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      66.63
_cell_measurement_theta_min      3.16
_cell_volume                     32866(3)
_computing_cell_refinement       'SAINT v7.68A (Bruker AXS Inc., 2009)'
_computing_data_collection
'Bruker APEX2 v2009.3-0 (Bruker AXS Inc., 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker AXS Inc., 2009)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 2009'
_computing_structure_refinement  'SHELXS (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 PROSPECTOR APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            88568
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        61.149
_diffrn_reflns_theta_max         61.149
_diffrn_reflns_theta_min         2.614
_diffrn_source                   'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    5.396
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1006 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.8062.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_description       prism
_exptl_crystal_F_000             9406
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.169
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         17132
_refine_ls_number_restraints     647
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12932
_reflns_number_total             17132
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b00219_si_008.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        32867(4)
_cod_database_code               4125677
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.774
_shelx_estimated_absorpt_t_max   0.948
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              71365
_shelx_hkl_checksum              44786
_shelx_fab_checksum              13044