Tuning the Atrazine Binding Sites in an Indium-Based Flexible Metal-Organic Framework.
Chen, Yongwei; Zhang, Xuan; Chen, Haoyuan; Drout, Riki J.; Chen, Zhijie; Mian, Mohammad Rasel; Maldonado, Rodrigo R.; Ma, Kaikai; Wang, Xingjie; Xia, Qibin; Li, Zhong; Islamoglu, Timur; Snurr, Randall Q.; Farha, Omar K.; ACS applied materials & interfaces  (2020) –; doi:10.1021/acsami.0c13022

data_4518080
_publ_section_title
;
 Tuning the Atrazine Binding Sites in an Indium-Based Flexible
 Metal-Organic Framework.
;
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_paper_doi               10.1021/acsami.0c13022
_journal_year                    2020
_chemical_formula_moiety         '0.25(C176 H88 In4 O32)'
_chemical_formula_sum            'C44 H22 In O8'
_chemical_formula_weight         793.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           66
_space_group_name_Hall           '-C 2 2c'
_space_group_name_H-M_alt        'C c c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8385(16)
_cell_length_b                   29.320(3)
_cell_length_c                   30.758(4)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      58.81
_cell_measurement_theta_min      3.01
_cell_volume                     12480(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.786
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 0.786
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            26036
_diffrn_reflns_point_group_measured_fraction_full 0.786
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         58.959
_diffrn_reflns_theta_min         2.873
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.295
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1273 before and 0.0663 after correction. The Ratio of minimum to maximum transmission is 0.7738. The \l/2 correction factor is 0.0015.'
_exptl_crystal_density_diffrn    0.845
_exptl_crystal_description       block
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         4548
_refine_ls_number_restraints     435
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0830
_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^)+(0.1412P)^2^+72.9869P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2591
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3831
_reflns_number_total             4548
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c13022_si_002.cif
_cod_data_source_block           cccm_a
_cod_original_cell_volume        12480(2)
_cod_database_code               4518080
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.778
_shelx_estimated_absorpt_t_min   0.588
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24A) = Uanis(C22)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O1(0.63) C1(0.63) C2(0.63) H2(0.63) C3(0.63) H3(0.63) O4(0.63)
 C4(0.63) C5(0.63) H5(0.63) C6(0.63) H6(0.63) C7(0.63) C11(0.63) C10(0.63)
 C9(0.63) H9(0.63) C8(0.63) C13(0.63) C12(0.63) C14(0.63) H14(0.63) C15(0.63)
 H15(0.63) C16(0.63) C17(0.63) H17(0.63) C18(0.63) H18(0.63) C19(0.63)
 C20(0.63) H20(0.63) C21(0.63) H21(0.63) C22(0.63) O1A(0.37) C1A(0.37)
 O4A(0.37) C5A(0.37) C6A(0.37) H6A(0.37) C7A(0.37) H7A(0.37) C2A(0.37)
 C3A(0.37) H3A(0.37) C4A(0.37) H4A(0.37) C8A(0.37) C9A(0.185) H9A(0.185)
 C15A(0.185) C14A(0.185) C13A(0.37) C12A(0.37) H12A(0.37) C11A(0.37) H11A(0.37)
 C10A(0.37) C16A(0.37) C17A(0.185) H17A(0.185) C21A(0.37) C22A(0.37) H22A(0.37)
 C23A(0.37) H23A(0.37) C18A(0.37) C19A(0.37) H19A(0.37) C20A(0.37) H20A(0.37)
 C24A(0.37)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C14(H14), C15(H15), C17(H17),
 C18(H18), C20(H20), C21(H21), C6A(H6A), C7A(H7A), C3A(H3A), C4A(H4A), C9A(H9A),
  C12A(H12A), C11A(H11A), C17A(H17A), C22A(H22A), C23A(H23A), C19A(H19A),
 C20A(H20A)
5.b Fitted hexagon refined as free rotating group:
 C11(C10,C9,C8,C13,C12), C5A(C6A,C7A,C2A,C3A,C4A), C15A(C14A,C13A,C12A,C11A,
 C10A), C21A(C22A,C23A,C18A,C19A,C20A)
;
_olex2_submission_special_instructions 'No special instructions were received'