Four new metal‒organic frameworks constructed from H2DBTDC-O2 (H2DBTDC-O2 = dibenzothiophene-5,5′-dioxide-3,7-dicarboxylic acid) ligand with guest-responsive photoluminescence
Xiong, Shunshun; Wang, Sujing; Tang, Xinjun; Wang, Zhiyong; CrystEngComm 13 (2011) 1646–; doi:10.1039/c0ce00422g

data_7205358
_publ_section_title
;
 Four new metal--organic frameworks constructed from H2DBTDC-O2
 (H2DBTDC-O2 = dibenzothiophene-5,5&#x2032;-dioxide-3,7-dicarboxylic
 acid) ligand with guest-responsive photoluminescence
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1646
_journal_paper_doi               10.1039/c0ce00422g
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C24 H20 N4 O6 S Zn'
_chemical_formula_weight         557.87
_chemical_name_systematic
;
?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_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            4
_cell_length_a                   10.1389(7)
_cell_length_b                   22.0518(12)
_cell_length_c                   14.1837(9)
_cell_measurement_temperature    180(2)
_cell_volume                     3171.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_method       none
_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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21639
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.7547
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3262
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1522
_reflns_number_gt                2027
_reflns_number_total             3262
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00422G.TXT
_cod_data_source_block           x0434-8
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               7205358