Structure and thermal decomposition of poly[[triaqua(μ~4~-oxydiacetato)lanthanum(III)] nitrate]
Griselda Polla; María Teresa Garland; Ricardo Baggio; Acta Crystallographica Section C 63 (2007) m385–m388; doi:10.1107/S0108270107034245

data_2016147
_publ_section_title
;
 Structure and thermal decomposition of
 poly[[triaqua(\m~4~-oxydiacetato)lanthanum(III)] nitrate]
;
_journal_coeditor_code           GA3062
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m385
_journal_page_last               m388
_journal_paper_doi               10.1107/S0108270107034245
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[La (C4 H4 O5) (H2 O)3] N O3'
_chemical_formula_moiety         'C4 H10 La1 O8 +, N O3 -'
_chemical_formula_sum            'C4 H10 La N O11'
_chemical_formula_weight         387.04
_chemical_name_systematic
;
Poly[[triaqua(\m~4~-oxydiacetato)lanthanum(III)] nitrate]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.0460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0510(5)
_cell_length_b                   14.5981(11)
_cell_length_c                   10.6214(8)
_cell_measurement_reflns_used    4908
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      2.45
_cell_volume                     1039.49(13)
_computing_cell_refinement       'SAINT-NT (Bruker, 2001)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2001)'
_computing_publication_material  'SHELXTL-NT and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8490
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.167
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.552
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2328
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0301P)^2^+1.1025P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                2066
_reflns_number_total             2328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3062.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 2yn  '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C4 H10 La1 N O11'
_cod_database_code               2016147
_cod_database_fobs_code          2016147