Two azo-functionalized luminescent 3D Cd(ii) MOFs for highly selective detection of Fe3+ and Al3+
Chand, Santanu; Mondal, Manas; Pal, Shyam Chand; Pal, Arun; Maji, Sinchan; Mandal, Debaprasad; Das, Madhab C.; New Journal of Chemistry 42 (2018) 12865–; doi:10.1039/C8NJ02338G

data_7057522
_publ_section_title
;
 Two azo-functionalized luminescent 3D Cd(ii) MOFs for highly selective
 detection of Fe3+ and Al3+
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12865
_journal_paper_doi               10.1039/C8NJ02338G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C28 H24 Cd2 N8 O8'
_chemical_formula_sum            'C28 H24 Cd2 N8 O8'
_chemical_formula_weight         825.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-06-17 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.26(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.680(4)
_cell_length_b                   10.906(12)
_cell_length_c                   20.884(3)
_cell_measurement_reflns_used    4587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      2.39
_cell_measurement_theta_min      26.44
_cell_volume                     3113(4)
_computing_cell_refinement       'SAINT 6.45 ( Bruker, 2003)'
_computing_data_collection       'SMART 5.628 (Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45 ( Bruker, 2003)'
_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    SIR-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       /w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            38377
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.435
_diffrn_reflns_theta_min         2.389
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.8548
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS absorption correction - V2.10'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.337
_refine_diff_density_min         -2.296
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0222P)^2^+62.3571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5705
_reflns_number_total             6355
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02338g2.cif
_cod_data_source_block           Cd-MOF-1
_cod_depositor_comments
'Adding full bibliography for 7057522--7057523.cif.'
_cod_database_code               7057522
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C22(H22A,H22B), C26(H26A,H26B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C11(H11), C12(H12), C9(H9), C1(H1), C10(H10), C19(H19), C8(H8),
 C5(H5), C15(H15), C3(H3), C17(H17), C7(H7), C2(H2), C13(H13), C18(H18)
;
_shelx_res_checksum              75200
_shelx_fab_checksum              56797
_olex2_submission_special_instructions 'No special instructions were received'