Fast detection of oxygen by the naked eye using a stable metal-organic framework containing methyl viologen cations
Yun-Nan Gong; Tong-Bu Lu; Chem.Commun. 49 (2013) 7711–; doi:10.1039/c3cc42268b

data_7109651
_publ_section_title
;
 Fast detection of oxygen by the naked eye using a stable metal-organic
 framework containing methyl viologen cations
;
_journal_name_full               Chem.Commun.
_journal_page_first              7711
_journal_paper_doi               10.1039/c3cc42268b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         (C2H8N)2(Cd3(C21H9O6)2.67)(C3H8NO)6.67(H2O)4
_chemical_formula_sum            'C80 H101.33 Cd3 N8.67 O26.67'
_chemical_formula_weight         1948.2693
_chemical_name_systematic
;
?
;
_space_group_IT_number           167
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   26.5879(6)
_cell_length_b                   26.5879(6)
_cell_length_c                   67.331(4)
_cell_measurement_temperature    150(2)
_cell_volume                     41221(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       78
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            49367
_diffrn_reflns_theta_full        65.34
_diffrn_reflns_theta_max         65.34
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    5.870
_exptl_absorpt_correction_T_max  0.4730
_exptl_absorpt_correction_T_min  0.2553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (SHELDRICK,1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11376
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.072
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7756
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0791P)^2^+363.2252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1775
_reflns_number_gt                6155
_reflns_number_total             7756
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42268b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      R-3c
_cod_original_formula_sum        C80H101.33N8.67O26.67Cd3
_cod_database_code               7109651