Metal-Organic Frameworks Constructed from a New Thiophene-Functionalized Dicarboxylate: Luminescence Sensing and Pesticide Removal.
Zhao, Yang; Xu, Xiaoyue; Qiu, Ling; Kang, Xiaojing; Wen, Lili; Zhang, Bingguang; ACS applied materials & interfaces 9 (2017) 15164–; doi:10.1021/acsami.6b11797

data_4514093
_publ_section_title
;
 Metal-Organic Frameworks Constructed from a New Thiophene-Functionalized
 Dicarboxylate: Luminescence Sensing and Pesticide Removal.
;
_journal_issue                   17
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              15164
_journal_paper_doi               10.1021/acsami.6b11797
_journal_volume                  9
_journal_year                    2017
_chemical_formula_moiety         'C30.75 H22 Cd N3 O7 S2'
_chemical_formula_sum            'C30.75 H22 Cd N3 O7 S2'
_chemical_formula_weight         722.03
_space_group_crystal_system      tetragonal
_space_group_IT_number           94
_space_group_name_Hall           'P 4n 2n'
_space_group_name_H-M_alt        'P 42 21 2'
_symmetry_space_group_name_Hall  'P 4n 2n'
_symmetry_space_group_name_H-M   'P 42 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-08-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5219)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.6987(12)
_cell_length_b                   28.6987(12)
_cell_length_c                   23.800(2)
_cell_measurement_reflns_used    5575
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      17.55
_cell_measurement_theta_min      2.22
_cell_volume                     19602(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_unetI/netI     0.1716
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            60050
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         25.076
_diffrn_reflns_theta_min         1.319
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.489
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         17400
_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      0.869
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0509P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1343
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                7221
_reflns_number_total             17400
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am6b11797_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 4514092--4514093.cif.'
_cod_database_code               4514093
_shelx_estimated_absorpt_t_max   0.938
_shelx_estimated_absorpt_t_min   0.923
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.50(4) 0.50(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C2') \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. 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
5. Same fragment restrains
{C1', S1', C2', C3', C4'} sigma for 1-2: 0.02, 1-3: 0.04
{C6', S2', C7', C8', C9'} sigma for 1-2: 0.02, 1-3: 0.04
{C6, S2, C7, C8, C9} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1, S1, C2, C3, C4}
6. Others
 Sof(H5B)=Sof(C1')=Sof(S1')=Sof(C2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H5'A)=
 Sof(C6')=Sof(S2')=Sof(C7')=Sof(C8')=Sof(H8')=Sof(C9')=1-FVAR(1)
 Sof(C1)=Sof(S1)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H5A)=Sof(C6)=Sof(S2)=
 Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H5')=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C14A(H14A,H14B), C14B(H14C,H14D), C14C(H14E,H14F)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C5(H5B), C8(H8), C3'(H3'), C5'(H5'), C5'(H5'A), C8'(H8'),
 C15A(H15A), C16A(H16A), C18A(H18A), C19A(H19A), C15B(H15B), C16B(H16B),
 C18B(H18B), C19B(H19B), C15C(H15C), C16C(H16C), C18C(H18C), C19C(H19C)
;
_shelx_res_checksum              14227
_shelx_hkl_checksum              34974
_shelx_fab_checksum              1465
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'