Metal-Organic Frameworks with Internal Urea-Functionalized Dicarboxylate Linkers for SO2 and NH3 Adsorption.
Glomb, Sebastian; Woschko, Dennis; Makhloufi, Gamall; Janiak, Christoph; ACS applied materials & interfaces 9 (2017) 37419–37434; doi:10.1021/acsami.7b10884

data_4514258
_publ_section_title
;
 Metal-Organic Frameworks with Internal Urea-Functionalized Dicarboxylate
 Linkers for SO2 and NH3 Adsorption.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              37419
_journal_page_last               37434
_journal_paper_doi               10.1021/acsami.7b10884
_journal_volume                  9
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C40 H38 N6 O12 Zn2, C37 H30 N6 O12 Zn2, 5(C5 H11 N O)'
_chemical_formula_sum            'C102 H123 N17 O29 Zn4'
_chemical_formula_weight         2312.65
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 99.162(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.1669(13)
_cell_length_b                   15.1542(13)
_cell_length_c                   32.470(3)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.287
_cell_measurement_theta_min      2.158
_cell_volume                     7367.8(11)
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2 (Crystal Impact, 2015)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.829
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       '\w scans, \f scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0935
_diffrn_reflns_Laue_measured_fraction_full 0.829
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            100462
_diffrn_reflns_point_group_measured_fraction_full 0.825
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.637
_diffrn_reflns_theta_min         0.635
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 6104 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1375
_refine_ls_number_reflns         22004
_refine_ls_number_restraints     1155
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0580
_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^)+(0.0492P)^2^+11.1439P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.821
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                16638
_reflns_number_total             22004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b10884_si_003.cif
_cod_data_source_block           inturea_dma_sq
_cod_original_cell_volume        7367.7(11)
_cod_database_code               4514258
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.979
_shelxl_version_number           2014-3
_shelx_res_checksum              53084
_shelx_hkl_checksum              52430
_shelx_fab_checksum              4890