Aqua(hexacyanoferrato-<i>N</i>)bis(μ-glycine)glycinelanthanum(III) monohydrate
Dago Morales, Angel; Novoa de Armas, Héctor; Acta Crystallographica Section E 58 (2002) m157–m158; doi:10.1107/S1600536802004968

data_2201137
_publ_section_title
;
 Aqua(hexacyanoferrato-<i>N</i>)bis(\m-glycine)glycinelanthanum(III)
 monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m157
_journal_page_last               m158
_journal_paper_doi               10.1107/S1600536802004968
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[La Fe (C N)6 (C2 H5 N O2)3 (H2 O)], H2 O'
_chemical_formula_moiety         'C12 H19 Fe La N9 O8'
_chemical_formula_sum            'C12 H19 Fe La N9 O8'
_chemical_formula_weight         612.12
_chemical_name_systematic
;
Aqua(hexacyano ferrato-N)bis(\m-glycine)glycinelantanum(III) 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
_cell_angle_alpha                74.96(2)
_cell_angle_beta                 88.12(2)
_cell_angle_gamma                61.38(2)
_cell_formula_units_Z            2
_cell_length_a                   10.029(2)
_cell_length_b                   10.198(2)
_cell_length_c                   12.233(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      10
_cell_volume                     1054.5(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material
'PLATON (Spek, 1990), PARST (Nardelli, 1995) and PARSTCIF (Nardelli, 1991)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Siemens P3/PC'
_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  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7294
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.928
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.578
_refine_diff_density_min         -2.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1095P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1547
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1545
_reflns_number_gt                3270
_reflns_number_total             3656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6145.cif
_cod_data_source_block           I
_cod_original_cell_volume        1054.5(3)
_cod_database_code               2201137
_cod_database_fobs_code          2201137