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_4508448
_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 H24 O14 Pr2'
_chemical_formula_weight         746.19
_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                61.598(2)
_cell_angle_beta                 86.515(2)
_cell_angle_gamma                89.950(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3626(12)
_cell_length_b                   12.3940(18)
_cell_length_c                   12.8469(18)
_cell_measurement_reflns_used    4887
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      3.03
_cell_volume                     1168.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8217
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    4.189
_exptl_absorpt_correction_T_max  0.8503
_exptl_absorpt_correction_T_min  0.4879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.036
_refine_diff_density_min         -2.841
_refine_diff_density_rms         0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3982
_refine_ls_number_restraints     322
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0815P)^2^+13.4165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1645
_reflns_number_gt                3276
_reflns_number_total             3982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401006d_si_003.cif
_cod_data_source_block           Prdms_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_sg_symbol_H-M      P-1
_cod_database_code               4508448