Fluorescent Metal-organic Framework Based On Pyrene Chromophore For Sensing of Nitrobenzene
Xie, Shuilin; Wang, Haifeng; Liu, Zhonghua; Dai, Renke; Huang, Lizhen; RSC Adv.  (2014) –; doi:10.1039/C4RA10835C

data_7219203
_publ_section_title
;
 Fluorescent Metal-organic Framework Based On Pyrene Chromophore For
 Sensing of Nitrobenzene
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA10835C
_journal_year                    2014
_chemical_formula_sum            'C30.75 H30 Mg2 N2.25 O12.75'
_chemical_formula_weight         683.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-11 deposited with the CCDC.
2014-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.265(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.064(4)
_cell_length_b                   15.957(5)
_cell_length_c                   23.362(7)
_cell_measurement_reflns_used    615
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.74
_cell_volume                     4121(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II Smart CCD'
_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  0.0851
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25991
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.9833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1425
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         7253
_refine_ls_number_restraints     846
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1754
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+16.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2039
_refine_ls_wR_factor_ref         0.2371
_reflns_number_gt                3514
_reflns_number_total             7253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra10835c2.cif
_cod_data_source_block           x
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7219203