Zeolite-like Nanoporous Gadolinium Complexes Incorporating Alkaline Cations
Cañadillas-Delgado, Laura; Fabelo, Óscar; Ruíz-Pérez, Catalina; Delgado, Fernando S.; Julve, Miguel; Hernández-Molina, María; Laz, M. Milagros; Lorenzo-Luis, Pablo; Crystal Growth & Design 6 (2006) 87–; doi:10.1021/cg050170t

data_4504487
_publ_section_title
;
 Zeolite-like Nanoporous Gadolinium Complexes Incorporating Alkaline
 Cations
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              87
_journal_paper_doi               10.1021/cg050170t
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C10 H12 Gd Na O13'
_chemical_formula_weight         520.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.897(3)
_cell_angle_beta                 105.754(3)
_cell_angle_gamma                102.104(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7673(4)
_cell_length_b                   9.8149(4)
_cell_length_c                   10.1743(4)
_cell_measurement_temperature    293(2)
_cell_volume                     717.74(6)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8343
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         6.40
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.726
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             502
_refine_diff_density_max         1.571
_refine_diff_density_min         -2.076
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+3.2034P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                3491
_reflns_number_total             4134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg050170tsi20050421_051806.cif
_cod_data_source_block           COMPOUND_1
_cod_original_cell_volume        717.74(5)
_cod_database_code               4504487