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_7226629
_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 Mg12 O96), 2(C4 H9 N O), 7(O)'
_chemical_formula_sum            'C104 H66 Cd6 Mg6 N2 O57'
_chemical_formula_weight         3075.85
_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     direct
_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                 119.388(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.5166(7)
_cell_length_b                   29.4652(8)
_cell_length_c                   16.3850(4)
_cell_measurement_reflns_used    5369
_cell_measurement_temperature    294.39
_cell_measurement_theta_max      72.2590
_cell_measurement_theta_min      5.2660
_cell_volume                     7789.2(5)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      294.39
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22022
_diffrn_reflns_theta_full        72.76
_diffrn_reflns_theta_max         72.76
_diffrn_reflns_theta_min         5.61
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7578
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1083P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                5568
_reflns_number_total             7578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01818a2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7226626--7226630.cif.'
_cod_original_cell_volume        7789.2(4)
_cod_database_code               7226629
_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
 O13_$1-O17_$2
 2.9 with sigma of 0.02
 C25-N1 \\sim N1-C26
 with sigma of 0.02
 C25-C27 \\sim C27-C26
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim O13 \\sim C28 \\sim C26 \\sim C25 \\sim C27: within 3.8A with sigma of
0.005 and sigma for terminal atoms of 0.005
Uanis(N1) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: N1(0.5) O13(0.5) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5) C26(0.5)
 H26A(0.5) H26B(0.5) H26C(0.5) C25(0.5) H25A(0.5) H25B(0.5) H25C(0.5) C27(0.5)
 O15(0.25) O14(0.5) O17(0.5) O16(0.5)
5.a Riding coordinates:
 C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
5.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C21(H21), C3(H3), C11(H11), C6(H6), C1AA(H1AA), C8(H8),
 C13(H13), C14(H14), C22(H22), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'