Aquabis(<i>p</i>-nitrosalicylato-<i>O</i>,<i>O</i>')lead(II)
Tahir, M. N.; Ülkü, D.; Mövsümov, E. M.; Acta Crystallographica Section C 52 (1996) 2436–2439; doi:10.1107/S0108270196007123

data_2005481
_publ_section_title
;
 Aquabis(<i>p</i>-nitrosalicylato-<i>O</i>,<i>O</i>')lead(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2436
_journal_page_last               2439
_journal_paper_doi               10.1107/S0108270196007123
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Pb (C7 H4 N O5)2 (H2 O)]'
_chemical_formula_moiety         'C14 H8 N2 O10 Pb , H2 O'
_chemical_formula_sum            'C14 H10 N2 O11 Pb'
_chemical_formula_weight         589.433
_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_type_scat_source           IntTabIV
_cell_angle_alpha                68.364(10)
_cell_angle_beta                 86.482(12)
_cell_angle_gamma                78.770(11)
_cell_formula_units_Z            2
_cell_length_a                   4.8797(11)
_cell_length_b                   12.1550(10)
_cell_length_c                   14.7338(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.12
_cell_measurement_theta_min      9.92
_cell_volume                     796.7(2)
_computing_data_collection
;
CAD-4-Express (Enraf-Nonius, 1993)
;
_computing_data_reduction
;
MolEN (Fair, 1990)
;
_computing_molecular_graphics
;
MolEN version of ORTEP (Fair, 1990)
;
_computing_publication_material
;
MolEN (Fair, 1990)
;
_computing_structure_refinement
;
LSFM (Fair, 1990)
;
_computing_structure_solution
;
Simpel-MolEN (Fair, 1990)
;
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3610
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.73
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   'empirical via \y scans (MolEN; Fair, 1990)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.457
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'irregular shape'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.814
_refine_diff_density_min         -1.025
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.88
_refine_ls_hydrogen_treatment    'H atoms riding with U(H) = 1.3U~eq~(C/O)'
_refine_ls_number_parameters     253
_refine_ls_number_reflns         2395
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [1/\s(F)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          2725
_reflns_number_total             2822
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cf1064.cif
_cod_data_source_block           pbpnosal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = [1/\s(F)^2^]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = [1/\s(F)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        796.68(19)
_cod_database_code               2005481