A superior fluorescent sensor for Al3+ and UO22+ based on a Co(ii) metal‒organic framework with exposed pyrimidyl Lewis base sites
Chen, Wen-Miao; Meng, Xiao-Ling; Zhuang, Gui-Lin; Wang, Zhi; Kurmoo, Mohamedally; Zhao, Quan-Qin; Wang, Xing-Po; Shan, Bairong; Tung, Chen-Ho; Sun, Di; Journal of Materials Chemistry A 5 (2017) 13079–; doi:10.1039/C7TA01546A

data_7236564
_publ_section_title
;
 A superior fluorescent sensor for Al3+ and UO22+ based on a Co(ii)
 metal--organic framework with exposed pyrimidyl Lewis base sites
;
_journal_issue                   25
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              13079
_journal_paper_doi               10.1039/C7TA01546A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C72 H48 Co4 N12 O16'
_chemical_formula_sum            'C72 H48 Co4 N12 O16'
_chemical_formula_weight         1572.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-05-28
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.467(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.673(4)
_cell_length_b                   15.378(4)
_cell_length_c                   15.991(4)
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.433
_cell_measurement_theta_min      2.559
_cell_volume                     3836.6(17)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  BRUKERAPEXII
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18532
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_min         2.556
_exptl_absorpt_coefficient_mu    0.920
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0616
_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^)+(0.0578P)^2^+10.9658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5828
_reflns_number_total             8750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta01546a2.cif
_cod_data_source_block           p
_cod_original_cell_volume        3836.7(18)
_cod_database_code               7236564
_shelx_estimated_absorpt_t_max   0.947
_shelx_estimated_absorpt_t_min   0.914
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C32(H32),
  C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C25(H25a,H25b,H25c), C36(H36a,H36b,H36c)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'