Structure of a novel polynuclear europium compound with N-phosphonomethylglycine: heptaaquaperchloratodi-μ4-N-phosphonomethylglycine-dieuropium(III) triperchlorate monohydrate, [Eu2(HO3PCH2NH2CH2CO2)2(H2O)7(ClO4)]·3ClO4·H2O
Gałdecka, Ewa; Gałdecki, Zdzislaw; Gawryszewska, Paula; Legendziewicz, Janina; New Journal of Chemistry 24 (2000) 387–; doi:10.1039/b000230p

data_7051265
_publ_section_title
;
 Structure of a novel polynuclear europium compound with
 N-phosphonomethylglycine:
 heptaaquaperchloratodi-\m4-N-phosphonomethylglycine-dieuropium(III)
 triperchlorate monohydrate,
 [Eu2(HO3PCH2NH2CH2CO2)2(H2O)7(ClO4)]&#x00B7;3ClO4&#x00B7;H2O
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              387
_journal_paper_doi               10.1039/b000230p
_journal_volume                  24
_journal_year                    2000
_chemical_formula_sum            'C6 H0 Cl4 Eu2 N2 O34 P2'
_chemical_formula_weight         1151.74
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.788(4)
_cell_length_b                   10.706(2)
_cell_length_c                   18.560(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3244.6(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.579
_diffrn_measured_fraction_theta_max 0.579
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5990
_diffrn_reflns_theta_full        30.12
_diffrn_reflns_theta_max         30.12
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    4.382
_exptl_crystal_density_diffrn    2.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_refine_diff_density_max         2.125
_refine_diff_density_min         -2.631
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       0.0016(2)
_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_ref   0.959
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+184.9964P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.2104
_reflns_number_gt                3774
_reflns_number_total             5820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b000230p.txt
_cod_data_source_block           9fin6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+184.9964P] 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^)+(0.0899P)^2^+184.9964P] 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        3244.6(12)
_cod_database_code               7051265