Anhydrous lead(II) heptanoate
Lacouture, Françoise; François, Michel; Didierjean, Claude; Rivera, Jean-Pierre; Rocca, Emmanuel; Steinmetz, Jean; Acta Crystallographica Section C Crystal Structure Communications 57 (2001) 530–531; doi:10.1107/S0108270101001615

data_2011988
_publ_section_title              'Anhydrous lead(II) heptanoate'
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section C Crystal Structure Communications'
_journal_page_first              530
_journal_page_last               531
_journal_paper_doi               10.1107/S0108270101001615
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pb (C7 H13 O2)2]'
_chemical_formula_moiety         'C14 H26 O4 Pb'
_chemical_formula_structural     'Pb 2+ , 2C7 H13 O2 -'
_chemical_formula_sum            'C14 H26 O4 Pb'
_chemical_formula_weight         465.2
_chemical_name_common            'lead heptanoate'
_chemical_name_systematic
;
catena-poly[[(heptanoato-O,O')lead(II)]-\m-heptanoato-O,O':O]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                91.610(10)
_cell_angle_beta                 95.660(10)
_cell_angle_gamma                90.990(10)
_cell_formula_units_Z            2
_cell_length_a                   4.8574(10)
_cell_length_b                   7.3046(10)
_cell_length_c                   23.1846(10)
_cell_measurement_reflns_used    41187
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      1.00
_cell_volume                     818.1(2)
_computing_cell_refinement       'SCALEPACK in HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'SCALEPACK and DENZO in HKL'
_computing_molecular_graphics    'ATOMS (Dowty, 1995)'
_computing_structure_refinement  'SIR97 (Altomare et al., 1998)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean n
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .078
_diffrn_reflns_av_sigmaI/netI    .0
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16127
_diffrn_reflns_theta_full        24.84
_diffrn_reflns_theta_max         24.84
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 600
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.318
_exptl_absorpt_correction_T_max  .90
_exptl_absorpt_correction_T_min  .22
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'fitted by spherical harmonic functions (SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .01
_refine_diff_density_max         1.12
_refine_diff_density_min         -2.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          .053
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0852P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .132
_reflns_number_gt                2419
_reflns_number_total             2820
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1131sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               2011988