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_4510370
_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         'C42 H30 O13 Pb4'
_chemical_formula_sum            'C42 H30 O13 Pb4'
_chemical_formula_weight         1571.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 97.923(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.263(3)
_cell_length_b                   22.855(4)
_cell_length_c                   13.483(4)
_cell_measurement_temperature    100(2)
_cell_volume                     4048.0(17)
_computing_data_reduction        'SAINT V7.66A'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.934
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21384
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.151
_diffrn_reflns_theta_min         1.782
_exptl_absorpt_coefficient_mu    16.652
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.578
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         6126
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+2.7588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0599
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5098
_reflns_number_total             6126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg500177f_si_002.cif
_cod_data_source_block           lead_oxide_benzoate_3
_cod_original_cell_volume        4048.1(17)
_cod_database_code               4510370
_shelxl_version_number           2013-4
_shelx_res_checksum              24256
_shelx_hkl_checksum              80354