Highly emissive Zn-Ln metal-organic frameworks with an unusual 3D inorganic subnetwork
C. B. Liu; R. A. S. Ferreira; F. A. Almeida Paz; A. Cadiau; L. D. Carlos; L. S. Fu; J. Rocha; F.-N. Shi; Chem.Commun. 48 (2012) 7964–; doi:10.1039/c2cc33223j

data_7108110
_publ_section_title
;
 Highly emissive Zn-Ln metal-organic frameworks with an unusual 3D
 inorganic subnetwork
;
_journal_name_full               Chem.Commun.
_journal_page_first              7964
_journal_paper_doi               10.1039/c2cc33223j
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C15 H5.5 La N6 O13.25 Zn3'
_chemical_formula_weight         816.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            8
_cell_length_a                   16.3969(2)
_cell_length_b                   16.3969(2)
_cell_length_c                   16.3969(2)
_cell_measurement_reflns_used    1267
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.78
_cell_volume                     4408.44(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13402
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    5.209
_exptl_absorpt_correction_T_max  0.8187
_exptl_absorpt_correction_T_min  0.8187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.240
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1983
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0400P)^2^+13.4237P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                1533
_reflns_number_total             1983
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33223j.txt
_cod_data_source_block           la1
_cod_original_sg_symbol_H-M      Pa-3
_cod_original_formula_sum        'C15 H5.50 La N6 O13.25 Zn3'
_cod_database_code               7108110