Mesoxalate as Cu(ii)‒Ln(iii) linker in the construction of MOFs in DMSO/water medium
Gil-Hernández, B.; Gili, P.; Quirós, M.; Sanchiz, J.; CrystEngComm 17 (2015) 6555–; doi:10.1039/C5CE00999E

data_7221628
_publ_section_title
;
 Mesoxalate as Cu(ii)--Ln(iii) linker in the construction of MOFs in
 DMSO/water medium
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6555
_journal_paper_doi               10.1039/C5CE00999E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C22 H26 Cu6 Eu2 O42 S2'
_chemical_formula_weight         1711.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.709(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.2355(9)
_cell_length_b                   27.1206(9)
_cell_length_c                   23.3255(8)
_cell_measurement_temperature    293(2)
_cell_volume                     12051.1(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5953
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54185
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41844
_diffrn_reflns_theta_full        73.02
_diffrn_reflns_theta_max         73.02
_diffrn_reflns_theta_min         3.83
_exptl_absorpt_coefficient_mu    18.423
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laminar
_exptl_crystal_F_000             6608
_exptl_crystal_size_max          0.1108
_exptl_crystal_size_mid          0.0809
_exptl_crystal_size_min          0.0403
_platon_squeeze_details
;
;
_refine_diff_density_max         5.207
_refine_diff_density_min         -4.973
_refine_diff_density_rms         0.504
_refine_ls_extinction_coef       0.000045(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11883
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.1454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3517
_refine_ls_wR_factor_ref         0.3867
_reflns_number_gt                7508
_reflns_number_total             11883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00999e2.cif
_cod_data_source_block           bea093g_abs
_cod_depositor_comments
'Adding full bibliography for 7221624--7221628.cif.'
_cod_original_sg_symbol_H-M      'C 2/ c'
_cod_database_code               7221628