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_7239331
_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 Cu1 N1 O5 P2'
_chemical_formula_sum            'C19 H20 Cu N O5 P2'
_chemical_formula_weight         467.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2013-08-21T15:06:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                64.365(4)
_cell_angle_beta                 80.711(3)
_cell_angle_gamma                86.393(3)
_cell_formula_units_Z            2
_cell_length_a                   5.6921(2)
_cell_length_b                   13.3051(5)
_cell_length_c                   13.9862(6)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.2622
_cell_measurement_theta_min      3.8624
_cell_measurement_wavelength     0.71073
_cell_volume                     942.42(7)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_collection
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        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.1241
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_orient_matrix_UB_11      0.1163197463
_diffrn_orient_matrix_UB_12      -0.0259236254
_diffrn_orient_matrix_UB_13      -0.0941685315
_diffrn_orient_matrix_UB_21      0.0291587558
_diffrn_orient_matrix_UB_22      -0.1226169115
_diffrn_orient_matrix_UB_23      0.0787100895
_diffrn_orient_matrix_UB_31      -0.2466135853
_diffrn_orient_matrix_UB_32      -0.0279325445
_diffrn_orient_matrix_UB_33      -0.0144650299
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17585
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.68
_diffrn_reflns_theta_max         72.375
_diffrn_reflns_theta_min         3.865
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                2506
_reflns_number_total             3666
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3ra44910f.txt
_cod_data_source_block           stripcu
_cod_database_code               7239331