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_4508447
_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 H16 Ho2 O12'
_chemical_formula_weight         754.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.764(3)
_cell_length_b                   17.764(3)
_cell_length_c                   15.355(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4845.4(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25318
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    12.330
_exptl_absorpt_correction_T_max  0.6383
_exptl_absorpt_correction_T_min  0.4387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     474
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+47.8352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                3827
_reflns_number_total             4409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401006d_si_002.cif
_cod_data_source_block           Hodms_compound
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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        4845.3(14)
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               4508447