A highly selective and sensitive bifunctional luminescent sensor for TNP and Iron ion based on magnesium coordination polymer
Cao, Xiujun; Zhang, Xiaolong; Zhang, Mingdao; Hu, Jinsong; Inorganica Chimica Acta 511 (2020) 119836–; doi:10.1016/j.ica.2020.119836

data_1564181
_publ_section_title
;
 A highly selective and sensitive bifunctional luminescent sensor for TNP
 and Iron ion based on magnesium coordination polymer
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119836
_journal_paper_doi               10.1016/j.ica.2020.119836
_journal_volume                  511
_journal_year                    2020
_chemical_formula_moiety         '2(C38 H42 Mg3 N4 O28), 12(H2 O)'
_chemical_formula_sum            'C76 H108 Mg6 N8 O68'
_chemical_formula_weight         2367.56
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 95.225(3)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.9141(9)
_cell_length_b                   18.071(2)
_cell_length_c                   19.864(2)
_cell_measurement_reflns_used    4009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.977
_cell_measurement_theta_min      3.186
_cell_volume                     2471.6(5)
_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      293(2)
_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  0.0491
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0869 before and 0.0782 after correction.
The Ratio of minimum to maximum transmission is 0.9163.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       block
_exptl_crystal_F_000             1236
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.953
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0935
_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^)+(0.1009P)^2^+20.8620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2667
_refine_ls_wR_factor_ref         0.2757
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3570
_reflns_number_total             4343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-511-119836.cif
_cod_data_source_block           11a
_cod_database_code               1564181
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H7WA of O7W, H10C of O10X, H10A of O10W, H9WA of O9W
 At 1.5 times of:
  All O(H,H) groups, H7WB of O7W, H10D of O10X, H10B of O10W, H9WB of O9W
2. Uiso/Uaniso restraints and constraints
Uanis(O10W) \\sim Ueq, Uanis(O10X) \\sim Ueq, Uanis(O9W) \\sim Ueq: with sigma
of 0.03 and sigma for terminal atoms of 0.06
3. Others
 Fixed Sof: O9W(0.5) H9WA(0.5) H9WB(0.5) O10W(0.25) H10A(0.25) H10B(0.25)
 O10X(0.25) H10C(0.25) H10D(0.25)
4.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O5W(H5WA,
 H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O8W(H8WA,H8WB), O9W(H9WA,H9WB),
 O10W(H10A,H10B), O10X(H10C,H10D)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C3(H3), C7(H7), C10(H10), C12(H12), C5(H5), C8(H8), C9(H9)
;
_shelx_res_checksum              71175
_shelx_hkl_checksum              14713