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_1548243
_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_sum            'C136 H144 Cu8 N24 O54.4'
_chemical_formula_weight         3493.55
_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
_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             2017-11-23T12:37:18-00:00
_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                   11.1575(10)
_cell_length_b                   23.7123(15)
_cell_length_c                   33.583(3)
_cell_measurement_reflns_used    1327
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2141
_cell_measurement_theta_min      1.7141
_cell_measurement_wavelength     0.71073
_cell_volume                     8885.1(13)
_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      293(2)
_diffrn_detector_area_resol_mean 16.2439
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0087014
_diffrn_orient_matrix_UB_12      -0.0286765
_diffrn_orient_matrix_UB_13      -0.0053183
_diffrn_orient_matrix_UB_21      0.0021082
_diffrn_orient_matrix_UB_22      -0.0074669
_diffrn_orient_matrix_UB_23      0.0204302
_diffrn_orient_matrix_UB_31      -0.0629244
_diffrn_orient_matrix_UB_32      -0.004212
_diffrn_orient_matrix_UB_33      -0.0000821
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0631
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            8353
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.1
_exptl_absorpt_coefficient_mu    1.02
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3592
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.1327
_exptl_crystal_size_min          0.0438
_refine_diff_density_max         2.094
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1806
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.1061
_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^)+(0.1572P)^2^+186.0702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2744
_refine_ls_wR_factor_ref         0.2888
_reflns_number_gt                1721
_reflns_number_total             2350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt04081d2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1548242--1548243.cif.'
_cod_original_cell_volume        8885.1(12)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_original_formula_sum        'C136 H144 Cu8 N24 O54.40'
_cod_database_code               1548243