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_4310278
_publ_section_title
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 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 H28 Eu2 O14'
_chemical_formula_weight         772.34
_chemical_name_common            '[Eu2(adipate)3(H2O)]H2O'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 99.530(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.2486(12)
_cell_length_b                   8.2733(7)
_cell_length_c                   39.298(2)
_cell_measurement_temperature    296(2)
_cell_volume                     4568.6(6)
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            4117
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    5.512
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2976
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.683
_refine_diff_density_min         -2.102
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       0.00035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.073
_refine_ls_goodness_of_fit_obs   1.052
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_restrained_S_obs      1.052
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_obs          0.0654
_refine_ls_shift/esd_max         -1.920
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+314.6606P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2040
_refine_ls_wR_factor_obs         0.1656
_reflns_number_observed          3404
_reflns_number_total             3949
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034418ksi20031026_094254_1.cif
_cod_data_source_block           '[Eu2(adipate)3(H2O)]H2O'
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0839P)^2^+314.6606P] 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^)+(0.0839P)^2^+314.6606P] 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        4568.7(6)
_cod_database_code               4310278