Multifunctional Behavior of Sulfonate-Based Hydrolytically Stable Microporous Metal-Organic Frameworks.
Desai, Aamod V.; Joarder, Biplab; Roy, Arkendu; Samanta, Partha; Babarao, Ravichandar; Ghosh, Sujit K.; ACS applied materials & interfaces 10 (2018) 39049–39055; doi:10.1021/acsami.8b14420

data_4515423
_publ_section_title
;
 Multifunctional Behavior of Sulfonate-Based Hydrolytically Stable
 Microporous Metal-Organic Frameworks.
;
_journal_issue                   45
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              39049
_journal_page_last               39055
_journal_paper_doi               10.1021/acsami.8b14420
_journal_volume                  10
_journal_year                    2018
_chemical_absolute_configuration unk
_chemical_formula_sum            'C64 H48 Cd2 N14 O10 S3'
_chemical_formula_weight         1494.14
_space_group_crystal_system      orthorhombic
_space_group_IT_number           17
_space_group_name_Hall           'P 2c 2'
_space_group_name_H-M_alt        'P 2 2 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.513(5)
_cell_length_b                   15.181(8)
_cell_length_c                   25.601(14)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      2.28
_cell_volume                     3697(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX3 Photon 100 CMOS chip'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1308
_diffrn_reflns_av_unetI/netI     0.0932
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            50483
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.284
_diffrn_source                   'Micro-focus X-ray source'
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       Petal
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 1699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7292
_refine_ls_number_restraints     294
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0694
_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^)+(0.0747P)^2^+9.4809P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1485
_refine_ls_wR_factor_ref         0.1664
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5204
_reflns_number_total             7292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b14420_si_001.cif
_cod_data_source_block           IPM-301
_cod_database_code               4515423
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              93237
_shelx_hkl_checksum              39737
_shelx_fab_checksum              32349