Crystal Structure and Spectroscopic Study of Novel Two- and Three-Dimensional Photoluminescent Eu(III)-Adipate Compounds
Yoo-Jin Kim; Myungkoo Suh; Duk-Young Jung; Inorganic Chemistry 43 (2004) 245–250; doi:10.1021/ic034418k

data_4310279
_publ_section_title
;
 Crystal Structure and Spectroscopic Study of Novel Two- and
 Three-Dimensional Photoluminescent Eu(III)-Adipate Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              245
_journal_page_last               250
_journal_paper_doi               10.1021/ic034418k
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C18 H32 Eu2 O16'
_chemical_formula_weight         808.39
_chemical_name_common            'Eu2(adipate)3 4(H2O)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.661(4)
_cell_length_b                   14.011(3)
_cell_length_c                   9.013(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1376.0(9)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2566
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    4.585
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.218
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.072
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.072
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+9.6944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1321
_refine_ls_wR_factor_obs         0.1137
_reflns_number_observed          1823
_reflns_number_total             2401
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034418ksi20031026_094254_2.cif
_cod_data_source_block           Eu2(adipate)3_4(H2O)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+9.6944P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+9.6944P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1375.9(8)
_cod_database_code               4310279