Luminescent Anionic Metal‒Organic Framework with Potential Nitrobenzene Sensing
He, Yuan-Chun; Zhang, Hong-Mei; Liu, Ying-Ying; Zhai, Qiu-Yi; Shen, Qiu-Tong; Song, Shu-Yan; Ma, Jian-Fang; Crystal Growth & Design 14 (2014) 3174–; doi:10.1021/cg5004353

data_4511294
_publ_section_title
;
 Luminescent Anionic Metal--Organic Framework with Potential Nitrobenzene
 Sensing
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3174
_journal_paper_doi               10.1021/cg5004353
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C68 H64 Cd3 N4 O30'
_chemical_formula_sum            'C68 H64 Cd3 N4 O30'
_chemical_formula_weight         1754.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           138
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2ac'
_symmetry_space_group_name_H-M   'P 42/n c m :2'
_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                   21.7880(2)
_cell_length_b                   21.7880(2)
_cell_length_c                   23.6210(2)
_cell_measurement_reflns_used    21315
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.6713
_cell_measurement_theta_min      3.4221
_cell_volume                     11213.29(17)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1188
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            96054
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.8703
_exptl_absorpt_correction_T_min  0.8602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.075
_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     244
_refine_ls_number_reflns         5150
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0618
_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^)+(0.1101P)^2^+2.9772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                3800
_reflns_number_total             5150
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg5004353_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4511294.cif.'
_cod_original_sg_symbol_H-M      'p 42/ncm'
_cod_database_code               4511294