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_4333811
_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            'C65 H67 B O6'
_chemical_formula_weight         955.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 113.085(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2797(12)
_cell_length_b                   14.2385(8)
_cell_length_c                   43.804(2)
_cell_measurement_temperature    180(2)
_cell_volume                     11061.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.3323
_diffrn_reflns_av_sigmaI/netI    0.4789
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            61790
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.9964
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1276
_refine_ls_number_reflns         20527
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.4033
_refine_ls_R_factor_gt           0.1031
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2044
_refine_ls_wR_factor_ref         0.3466
_reflns_number_gt                4054
_reflns_number_total             20527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3020223_si_004.cif
_cod_data_source_block           barry6
_cod_database_code               4333811