A Rational Strategy To Construct a Neutral Boron Imidazolate Framework with Encapsulated Small-Size Au-Pd Nanoparticles for Catalysis.
Zhang, De-Xiang; Liu, Juan; Zhang, Hai-Xia; Wen, Tian; Zhang, Jian; Inorganic chemistry 54 (2015) 6069–6071; doi:10.1021/acs.inorgchem.5b00826

data_4343346
_publ_section_title
;
 A Rational Strategy To Construct a Neutral Boron Imidazolate Framework
 with Encapsulated Small-Size Au-Pd Nanoparticles for Catalysis.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6069
_journal_page_last               6071
_journal_paper_doi               10.1021/acs.inorgchem.5b00826
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C13 H12 B Cu N8 O5'
_chemical_formula_weight         434.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.215(8)
_cell_angle_beta                 109.697(10)
_cell_angle_gamma                98.323(8)
_cell_formula_units_Z            2
_cell_length_a                   8.7768(10)
_cell_length_b                   10.3933(9)
_cell_length_c                   11.0723(12)
_cell_measurement_reflns_used    1612
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5340
_cell_measurement_theta_min      2.8780
_cell_volume                     912.76(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2083
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5775
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79677
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            bule
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             402
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3217
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0941P)^2^+0.5851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2408
_reflns_number_total             3217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00826_si_002.cif
_cod_data_source_block           BIF-39-Cu
_cod_depositor_comments
'Adding full bibliography for 4343344--4343348.cif.'
_cod_original_cell_volume        912.76(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4343346