Connecting structure with function in metal‒organic frameworks to design novel photo- and radioluminescent materials
Perry IV, John J.; Feng, Patrick L.; Meek, Scott T.; Leong, Kirsty; Doty, F. Patrick; Allendorf, Mark D.; Journal of Materials Chemistry 22 (2012) 10235–; doi:10.1039/c2jm16627e

data_7207925
_publ_section_title
;
 Connecting structure with function in metal--organic frameworks to design
 novel photo- and radioluminescent materials
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              10235
_journal_paper_doi               10.1039/c2jm16627e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         'C73 H35 O30 Zn8, 2(C3 N O2)'
_chemical_formula_sum            'C320 H140 N12 O136 Zn32'
_chemical_formula_weight         2105.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.2230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5793(2)
_cell_length_b                   18.62650(10)
_cell_length_c                   30.1227(2)
_cell_measurement_reflns_used    94850
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      66.60
_cell_measurement_theta_min      4.44
_cell_volume                     13208.96(16)
_computing_cell_refinement       'Oxford Crysalis'
_computing_data_collection       'Oxford Crysalis'
_computing_data_reduction        'Oxford Crysalis'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Supernova'
_diffrn_measurement_method       'theta and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0158
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            94850
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         4.44
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.661
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.726
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         23293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1354
_refine_ls_R_factor_gt           0.1318
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1156P)^2^+299.3904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3614
_refine_ls_wR_factor_ref         0.3630
_reflns_number_gt                21520
_reflns_number_total             23293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm16627e.txt
_cod_data_source_block           irmof-8(int)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7207925