Luminescent Triarylboron-Functionalized Zinc Carboxylate Metal-Organic Framework
Barry A. Blight; Rémy Guillet-Nicolas; Freddy Kleitz; Rui-Yao Wang; Suning Wang; Inorganic Chemistry 52 (2013) 1673–1675; doi:10.1021/ic3020223

data_4333810
_publ_section_title
;
 Luminescent Triarylboron-Functionalized Zinc Carboxylate Metal-Organic
 Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1673
_journal_page_last               1675
_journal_paper_doi               10.1021/ic3020223
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C51 H48 B O7 Zn1.5'
_chemical_formula_weight         881.76
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           209
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F 4 2 3'
_symmetry_space_group_name_H-M   'F 4 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   35.497(3)
_cell_length_b                   35.497(3)
_cell_length_c                   35.497(3)
_cell_measurement_temperature    180(2)
_cell_volume                     44728(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.4131
_diffrn_reflns_av_sigmaI/netI    0.1223
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            88390
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9931
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_F_000             14720
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
Solvent molecules, unresolved water molecules and salts in the lattice are 
removed.
;
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.589
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.589
_refine_ls_R_factor_all          0.2663
_refine_ls_R_factor_gt           0.0999
_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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2333
_reflns_number_gt                1135
_reflns_number_total             3303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020223_si_003.cif
_cod_data_source_block           barry3
_cod_original_formula_sum        'C51 H48 B O7 Zn1.50'
_cod_database_code               4333810