Two Sets of Metal Organic Frameworks along the Lanthanide Series Constructed by 2,3-Dimethylsuccinate: Structures, Topologies, and Strong Emission without Ligand Sensitization
Gomez, Germ E.; Bernini, Mar C.; Brusau, Elena V.; Narda, Griselda E.; Massad, Walter A.; Labrador, Ana; Crystal Growth & Design 13 (2013) 5249–; doi:10.1021/cg401006d

data_4508449
_publ_section_title
;
 Two Sets of Metal Organic Frameworks along the Lanthanide Series
 Constructed by 2,3-Dimethylsuccinate: Structures, Topologies, and Strong
 Emission without Ligand Sensitization
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5249
_journal_paper_doi               10.1021/cg401006d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C18 H26 O14 Sm2'
_chemical_formula_weight         767.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                117.50(3)
_cell_angle_beta                 93.64(3)
_cell_angle_gamma                90.02(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2220(16)
_cell_length_b                   12.342(3)
_cell_length_c                   12.768(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1146.3(5)
_computing_cell_refinement       'HKL2000 (Otwinowski &amp; Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski &amp; Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'ESRF-CRG BM16'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7378
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5203
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_T_max  0.9041
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         7.489
_refine_diff_density_min         -5.795
_refine_diff_density_rms         0.401
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1723P)^2^+17.4540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                4569
_reflns_number_total             5203
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401006d_si_004.cif
_cod_data_source_block           Smdms_compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1146.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4508449