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_1512808
_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_sum            'C9.33 H12 Eu1.33 N2.67 O11.33'
_chemical_formula_weight         545.50
_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                 97.2700(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   10.2370(9)
_cell_length_b                   11.2579(9)
_cell_length_c                   22.1898(19)
_cell_measurement_reflns_used    9129
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.70
_cell_volume                     2536.8(4)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18458
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.983
_exptl_absorpt_correction_T_max  0.5219
_exptl_absorpt_correction_T_min  0.3936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.525
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0249P)^2^+6.9749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                4341
_reflns_number_total             4731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-696-702-1.cif
_cod_data_source_block           b
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1512808