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_7205356
_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 H16 Cd N2 O6 S'
_chemical_formula_weight         572.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 94.289(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.5317(8)
_cell_length_b                   16.6605(6)
_cell_length_c                   22.9353(7)
_cell_measurement_temperature    180(2)
_cell_volume                     7061.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15212
_diffrn_reflns_theta_full        62.63
_diffrn_reflns_theta_max         62.63
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    5.756
_exptl_absorpt_correction_T_max  0.2771
_exptl_absorpt_correction_T_min  0.2450
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5547
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0645P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1175
_reflns_number_gt                3756
_reflns_number_total             5547
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00422G.TXT
_cod_data_source_block           x0433-3
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7205356