Two Types of New Three-Dimensional d‒f Heterometallic Coordination Polymers Based on 2-(Pyridin-3-yl)-1H-Imidazole-4,5-Dicarboxylate and Oxalate Ligands: Syntheses, Structures, Luminescence, and Magnetic Properties
Cai, Song-Liang; Zheng, Sheng-Run; Wen, Zhen-Zhen; Fan, Jun; Wang, Ning; Zhang, Wei-Guang; Crystal Growth & Design 12 (2012) 4441–; doi:10.1021/cg300613t

data_4506677
_publ_section_title
;
 Two Types of New Three-Dimensional d--f Heterometallic Coordination
 Polymers Based on 2-(Pyridin-3-yl)-1H-Imidazole-4,5-Dicarboxylate and
 Oxalate Ligands: Syntheses, Structures, Luminescence, and Magnetic
 Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4441
_journal_paper_doi               10.1021/cg300613t
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C24 H18 Fe N6 O20 Eu2, 4(H2 O)'
_chemical_formula_sum            'C24 H26 Eu2 Fe N6 O24'
_chemical_formula_weight         1142.28
_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                91.875(2)
_cell_angle_beta                 110.438(2)
_cell_angle_gamma                103.068(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5283(16)
_cell_length_b                   12.771(2)
_cell_length_c                   14.211(2)
_cell_measurement_reflns_used    3383
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.34
_cell_volume                     1731.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7218
_diffrn_reflns_theta_full        24.75
_diffrn_reflns_theta_max         24.75
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    4.099
_exptl_absorpt_correction_T_max  0.5097
_exptl_absorpt_correction_T_min  0.4524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         7.446
_refine_diff_density_min         -8.438
_refine_diff_density_rms         0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5501
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.2360
_refine_ls_R_factor_gt           0.1722
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+400.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3379
_refine_ls_wR_factor_ref         0.3777
_reflns_number_gt                3654
_reflns_number_total             5501
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300613t_si_001.cif
_cod_data_source_block           Eu-Fe
_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_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506677