Fluorescent heterometallic MOFs: tunable framework charges and application for explosives detection
Wang, Kangcai; Liu, Tianlin; Liu, Yuji; Tian, Xin; Sun, Jie; Zhang, Qinghua; CrystEngComm 18 (2016) 8301–; doi:10.1039/C6CE01818A

data_7226626
_publ_section_title
;
 Fluorescent heterometallic MOFs: tunable framework charges and
 application for explosives detection
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8301
_journal_paper_doi               10.1039/C6CE01818A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'0.5(C192 H96 Cd12 Na12 O96), O, 2(C4 H9 N O)'
_chemical_formula_sum            'C104 H66 Cd6 N2 Na6 O51'
_chemical_formula_weight         2971.93
_chemical_name_systematic
;
 ? 
;
_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   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-04-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-27 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.2690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.4148(9)
_cell_length_b                   29.5574(15)
_cell_length_c                   16.3155(8)
_cell_measurement_reflns_used    7037
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.328
_cell_measurement_theta_min      2.425
_cell_volume                     7746.7(7)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0258
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19460
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.38
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.896
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0711 before and 0.0623 after correction.
The Ratio of minimum to maximum transmission is 0.8816.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6744
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+28.0760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                5352
_reflns_number_total             6744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01818a2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7226626--7226630.cif.'
_cod_database_code               7226626
_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. Restrained distances
 C28-N1 \\sim N1-C27
 with sigma of 0.02
 C28-C26 \\sim C26-C27
 with sigma of 0.02
3. Rigid bond restraints
 Cd2, O7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C27 \\sim O14 \\sim C26 \\sim N1 \\sim C25 \\sim C28: within 3.8A with sigma of
0.01 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: O13(0.25) O14(0.5) N1(0.5) C26(0.5) C25(0.5) H25A(0.5) H25B(0.5)
 H25C(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C27(0.5) H27A(0.5) H27B(0.5)
 H27C(0.5)
6.a Riding coordinates:
 C25(H25A,H25B,H25C)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C20(H20), C12(H12), C19(H19), C14(H14), C8(H8), C21(H21),
 C3(H3), C7(H7), C22(H22), C13(H13)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'