Layered exfoliable crystalline materials based on Sm-, Eu- and Eu/Gd-2-phenylsuccinate frameworks. Crystal structure, topology and luminescence properties.
Gomez, G. E.; Bernini, M. C.; Brusau, E. V.; Narda, G. E.; Vega, D.; Kaczmarek, A. M.; Van Deun, R.; Nazzarro, M.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 3417–3429; doi:10.1039/c4dt02844a

data_7033585
_publ_section_title
;
 Layered exfoliable crystalline materials based on Sm-, Eu- and
 Eu/Gd-2-phenylsuccinate frameworks. Crystal structure, topology and
 luminescence properties.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3417
_journal_page_last               3429
_journal_paper_doi               10.1039/c4dt02844a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'EuGd . (C10H8O4)3 . H2O'
_chemical_formula_sum            'C30 H26 Eu Gd O13'
_chemical_formula_weight         903.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-12-22 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.778(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3112(7)
_cell_length_b                   18.1174(6)
_cell_length_c                   11.0982(5)
_cell_measurement_reflns_used    7474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1440
_cell_measurement_theta_min      3.7155
_cell_volume                     3024.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics
;
ATOMS and MERCURY 2.0 
Dowty, E. ATOMS for Windows, a computer program for displaying atomic 
structure, Version 3.1; Shape Software: Kingsport, TN, 1995 
and Mercury CSD 2.0 - new features for the visualization and 
investigation of crystal structures, C. F. Macrae, I. J. Bruno, 
J. A. Chisholm, P. R. Edgington, P. McCabe, E. Pidcock, 
L. Rodriguez-Monge, R. Taylor, J. van de Streek and P. A. Wood, 
J. Appl. Cryst., 41 (2008) 466-470
;
_computing_publication_material
;
SHELXTL 
SHELXTL, version 5.0; Siemens Analytical X-ray Instruments Inc. 
Madison, WI, 1995
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_details
;
  1 omega   -1.00   86.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6439   57.0000  -60.0000 174

  2 omega   31.00   89.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -       18.6439   19.0000 -120.0000 116

  3 omega  -15.00   23.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346  -99.0000  -60.0000 76

  4 omega  -41.00   54.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346   19.0000   30.0000 190

  5 omega  -39.00  -13.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346   37.0000  -90.0000 52

  6 omega    8.00   36.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346   37.0000  -90.0000 56

  7 omega  -46.00   35.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346   77.0000   60.0000 162

  8 omega  -44.00  -12.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346  -57.0000   60.0000 64

  9 omega  -83.00    0.00   0.5000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0346  -57.0000  120.0000 166

;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0264592000
_diffrn_orient_matrix_UB_12      -0.0284276000
_diffrn_orient_matrix_UB_13      -0.0292881000
_diffrn_orient_matrix_UB_21      -0.0095367000
_diffrn_orient_matrix_UB_22      -0.0214343000
_diffrn_orient_matrix_UB_23      0.0368627000
_diffrn_orient_matrix_UB_31      -0.0586866000
_diffrn_orient_matrix_UB_32      0.0162921000
_diffrn_orient_matrix_UB_33      -0.0026591000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10091
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.304
_diffrn_reflns_theta_min         3.730
_exptl_absorpt_coefficient_mu    4.296
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.728
_refine_diff_density_min         -5.200
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         10091
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0672P)^2^+47.2472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1583
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9046
_reflns_number_total             10091
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4dt02844a2.cif
_cod_data_source_block           EuGd-psa
_cod_depositor_comments
'Adding full bibliography for 7033583--7033585.cif.'
_cod_database_code               7033585
_shelx_shelxl_version_number     2014/7
_cell_oxdiff_twin_number         2
_shelx_res_checksum              56345