Two unique lanthanideorganic frameworks based on 1H-2-methyl-4,5-imidazole-dicarboxylate and oxalate: Crystal structure, luminescence and magnetic properties
Xun Feng; Li-Li Zhou; Li-Ya Wang; Jian-Guo Zhou; Zhi-Qiang Shi; Jing-Jing Shang; Inorganica Chimica Acta 394 (2013) 696–702; doi:10.1016/j.ica.2012.09.024

data_1512809
_publ_section_title
;
 Two unique lanthanideorganic frameworks based on
 1H-2-methyl-4,5-imidazole-dicarboxylate and oxalate: Crystal structure,
 luminescence and magnetic properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              696
_journal_page_last               702
_journal_paper_doi               10.1016/j.ica.2012.09.024
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C14 H22 N4 O19 Sm2'
_chemical_formula_sum            'C28 H44 N8 O38 Sm4'
_chemical_formula_weight         1702.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.3210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2750(5)
_cell_length_b                   11.2876(6)
_cell_length_c                   22.2272(11)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.43
_cell_volume                     2556.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.70173
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32485
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    4.642
_exptl_absorpt_correction_T_max  0.4741
_exptl_absorpt_correction_T_min  0.3586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.675
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+14.6435P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0981
_reflns_number_gt                5620
_reflns_number_total             6053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-696-702-2.cif
_cod_data_source_block           sm
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1512809