Poly[[tetraaquatris(μ~3~-2,2-dimethylmalonato)dilanthanum(III)] monohydrate]
Guo, Ming-Lin; Guo, Chen-Hu; Acta Crystallographica Section C 65 (2009) m195–m197; doi:10.1107/S0108270109012931

data_2017091
_publ_section_title
;
 Poly[[tetraaquatris(\m~3~-2,2-dimethylmalonato)dilanthanum(III)]
 monohydrate]
;
_journal_coeditor_code           GA3119
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m195
_journal_page_last               m197
_journal_paper_doi               10.1107/S0108270109012931
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[La2 (C5 H6 O4)3 (H2 O)4] , H2 O'
_chemical_formula_moiety         'C15 H26 La2 O16 , H2 O'
_chemical_formula_sum            'C15 H28 La2 O17'
_chemical_formula_weight         758.19
_chemical_name_systematic
;
Poly[[tetraaquatris(\m~3~-2,2-dimethylmalonato)dilanthanum(III)] monohydrate]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.989(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3835(17)
_cell_length_b                   20.229(4)
_cell_length_c                   14.101(3)
_cell_measurement_reflns_used    5452
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.073
_cell_measurement_theta_min      1.756
_cell_volume                     2388.1(8)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 27.073
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13664
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.608
_exptl_absorpt_correction_T_max  0.802
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku/MSC, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.811
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0327P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                3140
_reflns_number_total             4177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3119.cif
_cod_data_source_block           I
_cod_original_cell_volume        2388.2(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017091
_cod_database_fobs_code          2017091