Encapsulation of LnIII ions/Ag nanoparticles within Cd(II) boron imidazolate frameworks for tuning luminescence emission
Min Liu; Shumei Chen; Tian Wen; Jian Zhang; Chem.Commun. 52 (2016) 8577–; doi:

data_7119829
_publ_section_title
;
 Encapsulation of LnIII ions/Ag nanoparticles within Cd(II) boron
 imidazolate frameworks for tuning luminescence emission
;
_journal_name_full               Chem.Commun.
_journal_page_first              8577
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C42 H31 B2 Cd3 N16 O12'
_chemical_formula_sum            'C42 H31 B2 Cd3 N16 O12'
_chemical_formula_weight         1310.68
_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             2016-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-04-05 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.228(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.187(10)
_cell_length_b                   14.002(4)
_cell_length_c                   27.657(10)
_cell_measurement_reflns_used    12916
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.5244
_cell_measurement_theta_min      2.0052
_cell_volume                     9792(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution
;
????
;
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
scan:
    Number of images: 360
               Slice: -62.0000 - 118.0000
         Image width: 0.5000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 180.0000
                 XTD: 50.6805
              2theta: 27.8201
scan:
    Number of images: 280
               Slice: -62.0000 - 78.0000
         Image width: 0.5000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 90.0000
                 XTD: 50.6805
              2theta: 27.8201
scan:
    Number of images: 160
               Slice: -62.0000 - 18.0000
         Image width: 0.5000
            Exp time: 15.0000
       Rotation axis: Omega
               Omega: 0.0000
                 Chi: 45.0000
                 Phi: 0.0000
                 XTD: 50.6805
              2theta: 27.8201
;
_diffrn_measurement_device
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3 circle
;
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0193
_diffrn_orient_matrix_UB_12      -0.0278
_diffrn_orient_matrix_UB_13      0.0205
_diffrn_orient_matrix_UB_21      -0.0623
_diffrn_orient_matrix_UB_22      -0.0295
_diffrn_orient_matrix_UB_23      0.0188
_diffrn_orient_matrix_UB_31      0.0098
_diffrn_orient_matrix_UB_32      -0.0335
_diffrn_orient_matrix_UB_33      -0.0202
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37558
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.01
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           80.0000
_diffrn_source_power             4.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.760
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5160.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.644
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         11098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+19.7227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                9499
_reflns_number_total             11280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc03285k2.cif
_cod_data_source_block           BIF-81
_cod_database_code               7119829
_diffrn_number_total             11536
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Riding coordinates:
 O11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C30(H30), C54(H54), C61(H61), C71(H71), C85(H85), C86(H86),
 C92(H92), C100(H100), C106(H106), C107(H107), C109(H109), C116(H116),
 C118(H118), C119(H119), C124(H124), C125(H125), C127(H127), C129(H129),
 C132(H132), C136(H136), C137(H137), C150(H150), C158(H158), C173(H173),
 C200(H200), C201(H201), C203(H203), C204(H204)
;
_olex2_submission_special_instructions 'No special instructions were received'