Isolations and characterization of highly water-soluble dimeric lanthanide citrate and malate with ethylenediaminetetraacetate.
Chen, Mao-Long; Gao, Song; Zhou, Zhao-Hui; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1202–1209; doi:10.1039/c1dt11466b

data_7017810
_publ_section_title
;
 Isolations and characterization of highly water-soluble dimeric
 lanthanide citrate and malate with ethylenediaminetetraacetate.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1202
_journal_page_last               1209
_journal_paper_doi               10.1039/c1dt11466b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C28 H60 Ce2 K6 N4 O40'
_chemical_formula_weight         1607.64
_chemical_name_common
'Potassium ethylenediaminietetraacetato cerium malate'
_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                72.303(3)
_cell_angle_beta                 72.095(3)
_cell_angle_gamma                88.588(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8381(3)
_cell_length_b                   11.2618(4)
_cell_length_c                   13.7843(5)
_cell_measurement_temperature    446(2)
_cell_volume                     1380.49(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      446(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford CCD diffractometer'
_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    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24860
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.7347
_exptl_absorpt_correction_T_min  0.5144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov 6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.553
_refine_diff_density_min         -2.309
_refine_diff_density_rms         0.279
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5401
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1184P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                4964
_reflns_number_total             5401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11466b.txt
_cod_data_source_block           sad5
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1380.49(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7017810