Poly[[diaquabis(μ~2~-crotonato-κ^3^<i>O</i>:<i>O</i>,<i>O</i>')(crotonato-κ^2^<i>O</i>,<i>O</i>')lanthanum(III)] adenine monosolvate monohydrate]
Atria, Ana María; Garland, Maria Teresa; Baggio, Ricardo; Acta Crystallographica Section C 68 (2012) m53–m56; doi:10.1107/S0108270112002247

data_2018416
_publ_section_title
;
 Poly[[diaquabis(\m~2~-crotonato-\k^3^<i>O</i>:<i>O</i>,<i>O</i>')(crotonato-\k^2^<i>O</i>,<i>O</i>')lanthanum(III)]
 adenine monosolvate monohydrate]
;
_journal_coeditor_code           KU3062
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m53
_journal_page_last               m56
_journal_paper_doi               10.1107/S0108270112002247
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[La (C4 H5 O2)3 (H2 O)2], C5 H5 N5, H2 O'
_chemical_formula_moiety         'C12 H19 La O8, C5 H5 N5, H2 O'
_chemical_formula_sum            'C17 H26 La N5 O9'
_chemical_formula_weight         583.34
_chemical_name_systematic
;
Poly[[diaquabis(\m~2~-crotonato-\k^3^<i>O</i>:<i>O</i>,<i>O</i>')(crotonato-
\k^2^<i>O</i>,<i>O</i>')lanthanum(III)] adenine monosolvate monohydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.978(2)
_cell_angle_beta                 84.418(2)
_cell_angle_gamma                78.501(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9484(11)
_cell_length_b                   11.4743(14)
_cell_length_c                   12.3985(15)
_cell_measurement_reflns_used    6882
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.42
_cell_volume                     1164.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 20080 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.0098
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6882
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         4569
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0211
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.9326P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0563
_refine_ls_wR_factor_ref         0.0567
_reflns_number_gt                4445
_reflns_number_total             4569
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3062.cif
_cod_data_source_block           I
_cod_database_code               2018416