Structures, Luminescence, and Magnetic Properties of Several Three-Dimensional Lanthanide‒Organic Frameworks Comprising 4-Carboxyphenoxy Acetic Acid
Shi, Peng-fei; Chen, Zhi; Xiong, Gang; Shen, Bo; Sun, Jing-Zhe; Cheng, Peng; Zhao, Bin; Crystal Growth & Design 12 (2012) 5203–; doi:10.1021/cg300277m

data_4506598
_publ_section_title
;
 Structures, Luminescence, and Magnetic Properties of Several
 Three-Dimensional Lanthanide--Organic Frameworks Comprising
 4-Carboxyphenoxy Acetic Acid
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5203
_journal_paper_doi               10.1021/cg300277m
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C54 H46 Eu4 O35'
_chemical_formula_weight         1862.75
_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                92.582(7)
_cell_angle_beta                 91.232(8)
_cell_angle_gamma                90.657(8)
_cell_formula_units_Z            2
_cell_length_a                   7.745(3)
_cell_length_b                   16.768(7)
_cell_length_c                   21.273(9)
_cell_measurement_temperature    386(2)
_cell_volume                     2759(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      386(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_method       '\w 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  0.1113
_diffrn_reflns_av_sigmaI/netI    0.1818
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23230
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    4.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.005
_refine_diff_density_max         3.379
_refine_diff_density_min         -1.835
_refine_diff_density_rms         0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         10004
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                7001
_reflns_number_total             10004
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300277m_si_002.cif
_cod_data_source_block           1
_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_cell_volume        2759.1(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506598