Ammonia detection by using flexible Lewis acidic sites in luminescent porous frameworks constructed from a bipyridinium derivative
Cheng Chen; Li-Xuan Cai; Bin Tan; Ya-Jun Zhang; Xiao-Dong Yang; Jie Zhang; Chem.Commun. 51 (2015) 8189–; doi:10.1039/C5cc01239B

data_7117081
_publ_section_title
;
 Ammonia detection by using flexible Lewis acidic sites in luminescent
 porous frameworks constructed from a bipyridinium derivative
;
_journal_name_full               Chem.Commun.
_journal_page_first              8189
_journal_paper_doi               10.1039/C5cc01239B
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C44 H32 Br2 Cd2 N4 O8'
_chemical_formula_sum            'C44 H32 Br2 Cd2 N4 O8'
_chemical_formula_weight         1129.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-05 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                102.462(5)
_cell_angle_beta                 103.387(7)
_cell_angle_gamma                100.625(6)
_cell_formula_units_Z            2
_cell_length_a                   9.0867(7)
_cell_length_b                   18.0356(10)
_cell_length_c                   18.8207(12)
_cell_measurement_reflns_used    5122
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      81.0685
_cell_measurement_theta_min      3.0764
_cell_volume                     2839.4(4)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19057
_diffrn_reflns_theta_full        72.09
_diffrn_reflns_theta_max         72.09
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    8.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET) 
(compiled Jul 11 2012,15:38:31) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'deep yellow'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ? '
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         10969
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0612
_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^)+(0.0450P)^2^+5.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                7296
_reflns_number_total             10969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01239b2.cif
_cod_data_source_block           2-Br
_cod_original_cell_volume        2839.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7117081