Polymeric aqua(glutarato)(hydrogen glutarato)lanthanum(III) monohydrate
Benmerad, Belkacem; Guehria-Laidoudi, Achoura; Balegroune, Fadila; Birkedal, Henrik; Chapuis, Gervais; Acta Crystallographica Section C 56 (2000) 789–792; doi:10.1107/S010827010000500X

data_2011178
_publ_section_title
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 Polymeric aqua(glutarato)(hydrogen glutarato)lanthanum(III)
 monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              789
_journal_page_last               792
_journal_paper_doi               10.1107/S010827010000500X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ln (C5 H7 O4 )(C5 H6 O4 )(H2 O)], H2 O'
_chemical_formula_moiety         'C10 H15 La O9 , H2 O'
_chemical_formula_sum            'C10 H17 La O10'
_chemical_formula_weight         436.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.4027(6)
_cell_length_b                   8.76805(19)
_cell_length_c                   19.5576(4)
_cell_measurement_reflns_used    10492
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.72
_cell_measurement_theta_min      3.56
_cell_volume                     2812.77(13)
_computing_cell_refinement       'KM4RED (KUMA, 1999)'
_computing_data_collection       'KM4CCD (KUMA, 1999)'
_computing_data_reduction
;
KM4RED and XPREP (Siemens 1996a)
;
_computing_molecular_graphics    'XP (Siemens 1996b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 17.13
_diffrn_measured_fraction_theta_full .906
_diffrn_measured_fraction_theta_max .906
_diffrn_measurement_device_type  'KUMA CCD'
_diffrn_measurement_method       'Oscillation method, \f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0399
_diffrn_reflns_av_sigmaI/netI    .0238
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25012
_diffrn_reflns_theta_full        27.72
_diffrn_reflns_theta_max         27.72
_diffrn_reflns_theta_min         3.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.088
_exptl_absorpt_correction_T_max  .90550
_exptl_absorpt_correction_T_min  .57627
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XPREP (Siemens 1996a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .03
_refine_diff_density_max         1.282
_refine_diff_density_min         -.711
_refine_ls_extinction_coef       .00071(7)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2992
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          .0326
_refine_ls_R_factor_gt           .0280
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+6.3345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0494
_reflns_number_gt                2764
_reflns_number_total             2992
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1364.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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2812.76(13)
_cod_database_code               2011178
_cod_database_fobs_code          2011178