p-Benzoquinone adsorption-separation, sensing and its photoinduced transformation within a robust Cd(II)-MOF in a SC-SC fashion
Fan Yang; Qi-Kui Liu; Dan Wu; An-Yan Li; Yu-Bin Dong; Chem.Commun. 51 (2015) 7443–; doi:10.1039/C5cc00127G

data_7117026
_publ_section_title
;
 p-Benzoquinone adsorption-separation, sensing and its photoinduced
 transformation within a robust Cd(II)-MOF in a SC-SC fashion
;
_journal_name_full               Chem.Commun.
_journal_page_first              7443
_journal_paper_doi               10.1039/C5cc00127G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C54 H41.2 Cd Cl2 N12 O10'
_chemical_formula_weight         1201.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-12-30 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.90821(18)
_cell_length_b                   15.90821(18)
_cell_length_c                   21.6184(4)
_cell_measurement_reflns_used    7798
_cell_measurement_temperature    100.03(11)
_cell_measurement_theta_max      27.9830
_cell_measurement_theta_min      3.7370
_cell_volume                     5470.99(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.03(11)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15884
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5142
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0447
_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^)+(0.0728P)^2^+6.4632P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                4709
_reflns_number_total             5142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00127g2.cif
_cod_data_source_block           exp_647
_cod_original_cell_volume        5471.00(13)
_cod_database_code               7117026