A polynuclear lanthanum(III) complex of dipicolinic acid
Okabe, Nobuo; Hasuyo Kyoyama; Acta Crystallographica Section E 58 (2002) m226–m227; doi:10.1107/S1600536802007596

data_2201040
_publ_section_title
;
 A polynuclear lanthanum(III) complex of dipicolinic acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m226
_journal_page_last               m227
_journal_paper_doi               10.1107/S1600536802007596
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[La (C7 H4 N O4)(C7 H3 N O4) (H2 O)2], 2H2 O, C2 H6 O'
_chemical_formula_moiety         'C14 H11 La N2 O10, C2 H6 O, 2H2 O'
_chemical_formula_sum            'C16 H21 La N2 O13'
_chemical_formula_weight         588.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.12(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.037(4)
_cell_length_b                   11.003(3)
_cell_length_c                   14.851(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     2097.2(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation and Rigaku, 1999)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation and Rigaku, 1999)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
' SHELXS97 (Sheldrick, 1997) and DIRDIF94 (Beurskens et al., 1994)'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5275
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.109
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             1168.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.91
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4811
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                3623
_reflns_number_total             4811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6140.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C16 H21 La N2 O13 '
_cod_database_code               2201040
_cod_database_fobs_code          2201040