Open and closed forms of the interpenetrated [Cu<sub>2</sub>(Tae)(Bpa)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub>·nH<sub>2</sub>O: magnetic properties and high pressure CO<sub>2</sub>/CH<sub>4</sub> gas sorption.
Fernández de Luis, Roberto; Larrea, Edurne S.; Orive, Joseba; Fidalgo-Marijuan, Arkaitz; Lezama, Luis; Arriortua, María I; Dalton transactions (Cambridge, England : 2003) 47 (2018) 958–970; doi:10.1039/c7dt04081d

data_1548242
_publ_section_title
;
 Open and closed forms of the interpenetrated
 [Cu<sub>2</sub>(Tae)(Bpa)<sub>2</sub>](NO<sub>3</sub>)<sub>2</sub>&#x00B7;nH<sub>2</sub>O:
 magnetic properties and high pressure CO<sub>2</sub>/CH<sub>4</sub> gas
 sorption.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              958
_journal_page_last               970
_journal_paper_doi               10.1039/c7dt04081d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C136  H144  N24  O60  Cu8'
_chemical_formula_sum            'C136 H144 Cu8 N24 O60'
_chemical_formula_weight         3583.06
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-11-23T12:08:23-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-11-23 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9218(4)
_cell_length_b                   23.5976(5)
_cell_length_c                   34.2826(15)
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2073
_cell_measurement_theta_min      1.7225
_cell_measurement_wavelength     0.71073
_cell_volume                     8835.6(5)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0311428
_diffrn_orient_matrix_UB_12      -0.0006945
_diffrn_orient_matrix_UB_13      -0.0181432
_diffrn_orient_matrix_UB_21      0.023542
_diffrn_orient_matrix_UB_22      -0.0275325
_diffrn_orient_matrix_UB_23      -0.0036179
_diffrn_orient_matrix_UB_31      -0.0518618
_diffrn_orient_matrix_UB_32      -0.0120803
_diffrn_orient_matrix_UB_33      0.0092594
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            18778
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    1.03
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.84915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
        (compiled May 16 2011,17:55:39)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1546P)^2^+56.3359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2491
_refine_ls_wR_factor_ref         0.2743
_reflns_number_gt                1729
_reflns_number_total             2544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04081d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1548242--1548243.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1548242