Tricaesium tris(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)lutetium(III) octahydrate
Legrand, Vincent; Aubert, Flavien; D'Aléo, Anthony; Rabiller, Philippe; Maury, Olivier; Acta Crystallographica Section E 64 (2008) m1280–m1281; doi:10.1107/S1600536808029243

data_2219559
_publ_section_title
;Tricaesium
 tris(pyridine-2,6-dicarboxylato-\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)lutetium(III)
 octahydrate
;
_journal_coeditor_code           DN2357
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1280
_journal_page_last               m1281
_journal_paper_doi               10.1107/S1600536808029243
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Cs3 [Lu (C7 H3 N O4)3], 8H2 O'
_chemical_formula_moiety         '3(Cs +), C21 H9 Lu N3 O12 3-, 8(H2 O)'
_chemical_formula_sum            'C21 H25 Cs3 Lu N3 O20'
_chemical_formula_weight         1213.14
_chemical_name_systematic
;
Tricaesium tris(pyridine-2,6-dicarboxylato-
\k^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)lutetium(III) octahydrate
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0406(2)
_cell_length_b                   17.8109(6)
_cell_length_c                   18.4221(5)
_cell_measurement_reflns_used    17659
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      59.89
_cell_measurement_theta_min      3.18
_cell_volume                     3294.46(16)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction 2006)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction 2006)'
_computing_data_reduction        'Sortav (Blessing, 1989)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51066
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.355
_exptl_absorpt_correction_T_max  0.4250
_exptl_absorpt_correction_T_min  0.3075
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(ABSORB; DeTitta, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         3.000
_refine_diff_density_min         -0.943
_refine_ls_abs_structure_details 'Flack (1983),1501 Friedel pairs'
_refine_ls_abs_structure_Flack   0.270(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.464
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0149P)^2^+27.0440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                3491
_reflns_number_total             3520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2357.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_database_code               2219559
_cod_database_fobs_code          2219559