Synthesis, characterization and photoluminescent properties of Zn-based mono- and hetero-MOFs containing the R-isophthalate (R = methyl or tert-butyl) ligands
Bo, Qi-Bing; Wang, Hong-Yan; Wang, Da-Qi; New Journal of Chemistry 37 (2013) 380–; doi:10.1039/c2nj40752c

data_7053001
_publ_section_title
;
 Synthesis, characterization and photoluminescent properties of Zn-based
 mono- and hetero-MOFs containing the R-isophthalate (R = methyl or
 tert-butyl) ligands
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              380
_journal_paper_doi               10.1039/c2nj40752c
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C24 H26 O10 Zn3'
_chemical_formula_weight         670.56
_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                95.846(5)
_cell_angle_beta                 93.184(4)
_cell_angle_gamma                95.283(4)
_cell_formula_units_Z            2
_cell_length_a                   8.0667(3)
_cell_length_b                   12.2547(8)
_cell_length_c                   12.5910(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1230.30(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 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11667
_diffrn_reflns_theta_full        25.67
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    2.958
_exptl_absorpt_correction_T_max  0.6180
_exptl_absorpt_correction_T_min  0.3697
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4568
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0451P)^2^+5.0052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                4060
_reflns_number_total             4568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40752c.txt
_cod_data_source_block           Zn-tbip
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7053001