Polymeric tetraaquatris(malonato)dilanthanum(III) monohydrate
Benmerad, Belkacem; Guehria-Laïdoudi, Achoura; Bernardinelli, Gérald; Balegroune, Fadila; Acta Crystallographica Section C 56 (2000) 321–323; doi:10.1107/S0108270199016182

data_2010730
_publ_section_title
;
 Polymeric tetraaquatris(malonato)dilanthanum(III) monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              321
_journal_page_last               323
_journal_paper_doi               10.1107/S0108270199016182
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[La2(C3H2O4)3(H2O)4](H2O)'
_chemical_formula_moiety         'C9 H14 La2 O16 , H2 O'
_chemical_formula_sum            'C9 H16 La2 O17'
_chemical_formula_weight         674.0
_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_type_scat_source
;  International Tables for X-Ray Crystallography (1974, Vol. IV
   Tables 2.3.1)
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 113.448(9)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   19.2890(10)
_cell_length_b                   7.0740(6)
_cell_length_c                   14.575(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      25
_cell_measurement_theta_min      14
_cell_volume                     1824.5(3)
_computing_cell_refinement       xtal_latcon
_computing_data_collection       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction
'  DIFFRAC (Flack et al., 1992)  and XTAL (Hall et al., 1992)'
_computing_molecular_graphics    'XTAL_gx3 (Hall & Boulay, 1997)'
_computing_publication_material  XTAL_bondla_cifio
_computing_structure_refinement  XTAL_crylsq
_computing_structure_solution    'MULTAN87 (Main et al., 1987)'
_diffrn_measurement_device_type  Enraf-Nonius_CAD4_diffractometer
_diffrn_measurement_method       \w-2\q_scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4447
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.706
_exptl_absorpt_correction_T_max  .7191
_exptl_absorpt_correction_T_min  .2443
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(xtal_lsabs; Flack et al., 1992)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.454
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_size_max          .37
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .07
_refine_diff_density_max         .815
_refine_diff_density_min         -.737
_refine_ls_extinction_coef       '30(2) x 10 2 '
_refine_ls_extinction_method     'Iso type I (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3640
_refine_ls_R_factor_gt           .022
_refine_ls_shift/su_max          .006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '  \w = 1/[\s^2^(Fo)+0.00025(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .028
_reflns_number_gt                3640
_reflns_number_total             3995
_reflns_threshold_expression     refl_observed_if_Fo_>_4.0_\s(Fo)
_cod_data_source_file            ln1092.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Analytical' changed to
'analytical' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1824.5(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010730
_cod_database_fobs_code          2010730