Helical∞1[Pb2O] Chains in Polymorphs of Pb2O(C6H5COO)2
Easterday, Clay C.; Dedon, Liv R.; Zeller, Matthias; Oertel, Catherine M.; Crystal Growth & Design 14 (2014) 2048–; doi:10.1021/cg500177f

data_4510368
_publ_section_title
;
 Helical\\infty 1[Pb2O] Chains in Polymorphs of Pb2O(C6H5COO)2
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2048
_journal_paper_doi               10.1021/cg500177f
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C28 H20 O10 Pb4'
_chemical_formula_sum            'C28 H20 O10 Pb4'
_chemical_formula_weight         1345.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2013-12-03 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.9415(9)
_cell_length_b                   36.1537(10)
_cell_length_c                   10.8862(3)
_cell_measurement_temperature    293(2)
_cell_volume                     12571.4(6)
_computing_data_reduction        'SAINT V7.66 A'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            50534
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.550
_diffrn_reflns_theta_min         2.055
_exptl_absorpt_coefficient_mu    21.415
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.843
_exptl_crystal_description       needle
_exptl_crystal_F_000             9536
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details
;
 Flack x determined using 2710 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.075(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         9542
_refine_ls_number_restraints     237
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0162P)^2^+63.4373P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                6977
_reflns_number_total             9542
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500177f_si_002.cif
_cod_data_source_block           lead_oxide_benzoate_1
_cod_database_code               4510368
_shelxl_version_number           2013-4
_shelx_res_checksum              70867
_shelx_hkl_checksum              21389