Supramolecular interactions impacting on the water stability of tubular metal–organic frameworks
Taddei, Marco; Ienco, Andrea; Costantino, Ferdinando; Guerri, Annalisa; RSC Advances 3 (2013) 26177–; doi:10.1039/c3ra44910f

data_7239332
_publ_section_title
;
 Supramolecular interactions impacting on the water stability of tubular
 metal--organic frameworks
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              26177
_journal_paper_doi               10.1039/c3ra44910f
_journal_volume                  3
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C19 H20 Co1 N1 O5 P2'
_chemical_formula_sum            'C19 H20 Co N O5 P2'
_chemical_formula_weight         463.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.345(5)
_cell_angle_beta                 81.812(5)
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_cell_length_a                   5.7631(3)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8369
_cell_measurement_theta_min      3.8753
_cell_measurement_wavelength     0.71073
_cell_volume                     940.64(10)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
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        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
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        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.847
_diffrn_orient_matrix_UB_11      -0.007817005
_diffrn_orient_matrix_UB_12      -0.0404036796
_diffrn_orient_matrix_UB_13      0.0530105484
_diffrn_orient_matrix_UB_21      -0.0666905178
_diffrn_orient_matrix_UB_22      0.0356958564
_diffrn_orient_matrix_UB_23      0.0195419101
_diffrn_orient_matrix_UB_31      -0.1047006411
_diffrn_orient_matrix_UB_32      -0.0235154677
_diffrn_orient_matrix_UB_33      -0.0061755104
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.994
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_diffrn_reflns_number            7559
_diffrn_reflns_point_group_measured_fraction_full 0.994
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_diffrn_reflns_theta_full        25
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_exptl_absorpt_coefficient_mu    1.115
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_exptl_absorpt_correction_T_min  0.76057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             476
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_exptl_crystal_size_min          0.04
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4188
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                2482
_reflns_number_total             4188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ra44910f.txt
_cod_data_source_block           stripco
_cod_database_code               7239332