Diaqua(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(<small>L</small>-valine-κ<i>O</i>)lead(II) nitrate at 296K
Bernès, Sylvain; Gasque, Laura; IUCrData 1 (2016) x160539–; doi:10.1107/S2414314616005393

data_1543082
_publ_section_title
;
 Diaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(<small>L</small>-valine-\k<i>O</i>)lead(II)
 nitrate at 296K
;
_journal_coeditor_code           PJ4001
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x160539
_journal_paper_doi               10.1107/S2414314616005393
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Pb (N O3) (C5 H11 N O2)2 (H2 O)2] N O3'
_chemical_formula_moiety         'C10 H26 N3 O9 Pb +, N O3 -'
_chemical_formula_sum            'C10 H26 N4 O12 Pb'
_chemical_formula_weight         601.54
_chemical_name_systematic
;
Diaqua(nitrato-\k^2^<i>O</i>,<i>O</i>')bis(<i>L</i>-valine-\k<i>O</i>)lead(II)
nitrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4311(5)
_cell_length_b                   13.6861(15)
_cell_length_c                   27.340(4)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.49
_cell_measurement_theta_min      4.70
_cell_volume                     2032.2(4)
_computing_cell_refinement
;
XSCANS (Bruker, 1997)
;
_computing_data_collection
;
XSCANS (Bruker, 1997)
;
_computing_data_reduction
;
XSCANS (Bruker, 1997)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5226
_diffrn_reflns_theta_full        25.001
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_min         1.664
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.365
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_correction_T_min  0.143
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(XSCANS; Bruker, 1997)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.821
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1007 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.001(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3566
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+11.4316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                2874
_reflns_number_total             3566
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pj4001sup1.cif
_cod_data_source_block           I
_cod_database_code               1543082
_shelx_hkl_checksum              40214
_shelx_res_checksum              10101
_cod_database_fobs_code 1543082