Isolation and Characterization of a Polymeric Lanthanum Citrate
Ricardo Baggio; Mireille Perec; Inorganic Chemistry 43 (2004) 6965–6968; doi:10.1021/ic049165p

data_4311907
_publ_section_title
;
 Isolation and Characterization of a Polymeric Lanthanum Citrate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6965
_journal_page_last               6968
_journal_paper_doi               10.1021/ic049165p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_iupac          'La, C6 H5 O7, H2 O'
_chemical_formula_moiety         'C6 H7 La O8'
_chemical_formula_sum            'C6 H7 La O8'
_chemical_formula_weight         346.03
_chemical_name_systematic
; 
Aqua Lanthanum citrate
;
_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_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.765(3)
_cell_length_b                   8.8220(18)
_cell_length_c                   14.048(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1787.6(8)
_computing_cell_refinement
;
MSC/AFC Diffractometer Control Software, (Molecular Structure
Corporation, 1988)
;
_computing_data_collection
;
MSC/AFC Diffractometer Control Software, (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
MSC/AFC Diffractometer Control Software, (Molecular Structure
Corporation, 1988)
;
_computing_molecular_graphics    'XP in SHELXTL/PC(Sheldrick,1994)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Rigaku AFC6 Difractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4022
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.804
_exptl_absorpt_correction_T_max  .82
_exptl_absorpt_correction_T_min  .60
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   ' MSC/AFC Diffractometer Software, 1988)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0182
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0242P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                1464
_reflns_number_total             1752
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic049165psi20040809_120935.cif
_cod_data_source_block           La_Citrat
_cod_original_cell_volume        1787.6(6)
_cod_database_code               4311907