Fabrication of amine and imine-functionalized isoreticular pillared-layer metal‒organic frameworks for the highly selective detection of nitro-aromatics
Tarasi, Somayeh; Azhdari Tehrani, Alireza; Morsali, Ali; Retailleau, Pascal; New Journal of Chemistry 42 (2018) 14772–; doi:10.1039/C8NJ02407C

data_7057584
_publ_section_title
;
 Fabrication of amine and imine-functionalized isoreticular pillared-layer
 metal--organic frameworks for the highly selective detection of
 nitro-aromatics
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14772
_journal_paper_doi               10.1039/C8NJ02407C
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C23 H17 N2 O5 Zn'
_chemical_formula_sum            'C23 H17 N2 O5 Zn'
_chemical_formula_weight         466.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-01-03 deposited with the CCDC.
2018-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.674(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.9534(6)
_cell_length_b                   23.9949(9)
_cell_length_c                   15.9759(6)
_cell_measurement_reflns_used    93294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.9675
_cell_measurement_theta_min      3.681
_cell_volume                     5289.2(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture, Photon 100'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51821
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.912
_diffrn_reflns_theta_min         3.684
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.7493
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1252 before and 0.0564 after correction.
The Ratio of minimum to maximum transmission is 0.9178.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0469P)^2^+3.9901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4792
_reflns_number_total             5417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02407c2.cif
_cod_data_source_block           sad2_xp_a
_cod_depositor_comments
'Adding full bibliography for 7057584--7057585.cif.'
_cod_database_code               7057584
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
C8 \\sim C10 \\sim C12 \\sim C13 \\sim C11 \\sim C9: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
3.a Riding coordinates:
 N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C17(H17), C4(H4), C16(H16), C6(H6), C23(H23), C22(H22),
 C10(H10), C12(H12), C15(H15), C18(H18), C9(H9), C11(H11)
;
_shelx_res_checksum              42134
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'