Diaqua(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(<small>L</small>-phenylalaninato-κ^2^<i>O</i>,<i>O</i>')lead(II) nitrate
Bernès, Sylvain; Gasque, Laura; Acta Crystallographica Section E 64 (2008) m566–m567; doi:10.1107/S1600536808006995

data_2217905
_publ_section_title
;Diaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(<small>L</small>-phenylalaninato-\k^2^<i>O</i>,<i>O</i>')lead(II)
 nitrate
;
_journal_coeditor_code           EZ2121
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m566
_journal_page_last               m567
_journal_paper_doi               10.1107/S1600536808006995
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pb (C9 H11 N O2)2 (N O3) (H2 O)2] N O3'
_chemical_formula_moiety         'C18 H26 N3 O9 Pb, N O3'
_chemical_formula_sum            'C18 H26 N4 O12 Pb'
_chemical_formula_weight         697.62
_chemical_name_systematic
;
Diaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(L-phenylalaninato-
\k^2^<i>O</i>,<i>O</i>')lead(II) nitrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL-Plus
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.3851(9)
_cell_length_b                   13.5599(17)
_cell_length_c                   34.235(4)
_cell_measurement_pressure       101.0(10)
_cell_measurement_reflns_used    83
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      14.08
_cell_measurement_theta_min      4.69
_cell_volume                     2499.9(6)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics
;
SHELXTL-Plus (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0479
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5243
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.815
_exptl_absorpt_correction_T_max  0.294
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.614
_refine_diff_density_min         -2.348
_refine_ls_abs_structure_details 'Flack (1983), 1153 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.024(14)
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL-Plus (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4948
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.044P)^2^+6.7647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                4026
_reflns_number_total             4948
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ez2121.cif
_cod_data_source_block           I
_cod_database_code               2217905
_cod_database_fobs_code          2217905