A luminescent metal organic framework with high sensitivity for detecting and removing copper ions from simulated biological fluids.
Zheng, Tian-Tian; Zhao, Jiao; Fang, Zhou-Wen; Li, Meng-Ting; Sun, Chun-Yi; Li, Xiao; Wang, Xin-Long; Su, Zhong-Min; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2456–2461; doi:10.1039/c6dt04630d

data_7041679
_publ_section_title
;
 A luminescent metal organic framework with high sensitivity for detecting
 and removing copper ions from simulated biological fluids.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2456
_journal_page_last               2461
_journal_paper_doi               10.1039/c6dt04630d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         '0.11(C126 H144 Cd18 N18 O72)'
_chemical_formula_sum            'C14 H16 Cd2 N2 O8'
_chemical_formula_weight         565.09
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-10-13
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   26.888(3)
_cell_length_b                   26.888(3)
_cell_length_c                   7.2385(7)
_cell_measurement_reflns_used    8725
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.515
_cell_volume                     4532.1(8)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_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    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8725
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.515
_exptl_absorpt_coefficient_mu    2.151
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       block
_exptl_crystal_F_000             2466
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1778
_refine_ls_number_restraints     260
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0685P)^2^+45.4338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1481
_reflns_number_total             1778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04630d2.cif
_cod_data_source_block           1_a_sqd
_cod_depositor_comments          'Adding full bibliography for 7041679.cif.'
_cod_original_cell_volume        4532.1(9)
_cod_database_code               7041679
_shelx_estimated_absorpt_t_max   0.649
_shelx_estimated_absorpt_t_min   0.615
_olex2_refinement_description
;
1. Fixed Uiso
 At 1 times of:
  All C(H) groups, All C(H,H,H) groups
2. Restrained distances
 O4-C5A = O4-C5B
 1.2 with sigma of 0.02
 C5A-N1A = C5B-N1B
 1.32 with sigma of 0.02
 N1A-C6A = N1A-C7A
 1.38 with sigma of 0.01
 N1B-C6B = N1B-C7B
 1.38 with sigma of 0.01
 C6A-C7A
 2.4 with sigma of 0.02
 C5A-C6A = C5A-C7A
 2.4 with sigma of 0.02
 C6B-C7B = C5B-C6B = C5B-C7B
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5A \\sim C6A \\sim C7A \\sim C5B \\sim C6B
\\sim C7B \\sim N1A \\sim N1B: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.03
Uanis(C5A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C7A)
\\sim Ueq, Uanis(C5B) \\sim Ueq, Uanis(N1B) \\sim Ueq, Uanis(C6B) \\sim Ueq,
Uanis(C7B) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Fixed Sof: C5A(0.5) H5A(0.5) N1A(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5)
 C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C5B(0.5) H5B(0.5) N1B(0.5) C6B(0.5)
 H6BA(0.5) H6BB(0.5) H6BC(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5)
5.a Me refined with riding coordinates:
 C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,
 H7BC)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5A(H5A), C5B(H5B)
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              49931
_shelx_shelxl_version_number     2016/4
_olex2_submission_special_instructions 'No special instructions were received'