Dilead(II) hydrogenphosphite dinitrate
Ouarsal, Rachid; Lachkar, Mohammed; Dušek, Michal; Fejfarová, Karla; El Bali, Brahim; Acta Crystallographica Section E 65 (2009) i35–; doi:10.1107/S1600536809014469

data_2221696
_publ_section_title
;
 Dilead(II) hydrogenphosphite dinitrate
;
_journal_coeditor_code           HB2952
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i35
_journal_paper_doi               10.1107/S1600536809014469
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Pb2 (H P O3) (N O3)2'
_chemical_formula_moiety         'H1 N2 O9 P1 Pb2'
_chemical_formula_sum            'H N2 O9 P Pb2'
_chemical_formula_weight         618.4
_chemical_name_systematic
;
Dilead(II) hydrogenphosphite dinitrate
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.4069(2)
_cell_length_b                   10.4079(6)
_cell_length_c                   7.1958(4)
_cell_measurement_reflns_used    6814
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.5
_cell_measurement_theta_min      3.44
_cell_volume                     404.94(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>,  2006)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       'Rotation method data acquisition using \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0084
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6814
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlis RED
(Oxford diffraction, 2004). The same program was used for indexing of the
crystal
shape, its refinement, analytical absorption correction and data scaling.
;
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    41.755
_exptl_absorpt_correction_T_max  0.156
_exptl_absorpt_correction_T_min  0.013
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.0698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.94
_refine_diff_density_min         -0.53
_refine_ls_abs_structure_details 'Flack (1983), with 431 Friedel pairs'
_refine_ls_abs_structure_Flack   0.010(10)
_refine_ls_extinction_coef       48(5)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_constraints    1
_refine_ls_number_parameters     78
_refine_ls_number_reflns         932
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0117
_refine_ls_R_factor_gt           0.0115
_refine_ls_shift/su_max          0.0133
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0004I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0296
_refine_ls_wR_factor_ref         0.0296
_reflns_number_gt                919
_reflns_number_total             932
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb2952.cif
_cod_data_source_block           I
_cod_original_formula_sum        'H1 N2 O9 P1 Pb2'
_cod_database_code               2221696
_cod_database_fobs_code          2221696