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_4514260
_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_formula_moiety         'C42 H28 N6 O10 Zn2'
_chemical_formula_sum            'C42 H28 N6 O10 Zn2'
_chemical_formula_weight         907.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                77.869(12)
_cell_angle_beta                 80.918(13)
_cell_angle_gamma                84.570(11)
_cell_formula_units_Z            2
_cell_length_a                   15.173(4)
_cell_length_b                   15.232(4)
_cell_length_c                   16.006(4)
_cell_measurement_reflns_used    3008
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.48
_cell_measurement_theta_min      2.43
_cell_volume                     3564.0(16)
_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, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.922
_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  0.1294
_diffrn_reflns_av_unetI/netI     0.1207
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24944
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        19.371
_diffrn_reflns_theta_max         19.371
_diffrn_reflns_theta_min         1.315
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.5068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.846
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         2.257
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.223
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.1069
_refine_ls_shift/su_max          0.000
_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          0.2956
_refine_ls_wR_factor_ref         0.3297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3618
_reflns_number_total             5470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b10884_si_005.cif
_cod_data_source_block           inturea_bipyethan_sq
_cod_original_cell_volume        3563.9(16)
_cod_database_code               4514260
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.972
_shelx_res_checksum              6082
_shelx_hkl_checksum              1415
_shelx_fab_checksum              28251