A metal‒organic framework constructed by a viologen-derived ligand: photochromism and discernible detection of volatile amine vapors
Dong, Zhen-Peng; Zhao, Jiao-Jiao; Liu, Peng-Yu; Liu, Zhi-Liang; Wang, Yan-Qin; New Journal of Chemistry 43 (2019) 9032–; doi:10.1039/C9NJ01380F

data_7058392
_publ_section_title
;
 A metal--organic framework constructed by a viologen-derived ligand:
 photochromism and discernible detection of volatile amine vapors
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9032
_journal_paper_doi               10.1039/C9NJ01380F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C52 H42 Co1.5 N9 O14'
_chemical_formula_weight         1105.34
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_block_doi                 10.5517/cc14jbkk
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-08 deposited with the CCDC.    2019-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                73.647(7)
_cell_angle_beta                 69.400(8)
_cell_angle_gamma                87.385(7)
_cell_formula_units_Z            2
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_cell_length_b                   13.3343(11)
_cell_length_c                   16.1671(13)
_cell_measurement_reflns_used    3078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2870
_cell_measurement_theta_min      3.7300
_cell_volume                     2441.5(4)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15435
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
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_exptl_absorpt_coefficient_mu    4.720
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_exptl_absorpt_correction_T_min  0.7039
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1139
_exptl_crystal_size_max          0.08
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8758
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_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0945
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0857P)^2^+1.1040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                6356
_reflns_number_total             8758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9nj01380f2.cif
_cod_data_source_block           2
_cod_depositor_comments          'Adding full bibliography for 7058392.cif.'
_cod_original_cell_volume        2441.5(3)
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C52 H42 Co1.50 N9 O14'
_cod_database_code               7058392