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_4510369
_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_sum            'C56 H40 O20 Pb8'
_chemical_formula_weight         2690.40
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.2120(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7791(7)
_cell_length_b                   22.9541(16)
_cell_length_c                   24.1692(17)
_cell_measurement_reflns_used    9729
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.83
_cell_measurement_theta_min      2.46
_cell_volume                     5980.0(7)
_computing_cell_refinement       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_collection       'Apex2 v2012.2.0 (Bruker, 2012)'
_computing_data_reduction        'Apex2 v2011.2-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement
;  
SHELXTL 6.14, Shelxle (H\"ubschle et al., 2011)
;
_computing_structure_solution
;
SHELXTL 6.14 (Bruker, 2003; Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEXII D8 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Si-,111. channel cut crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            89662
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         34.35
_diffrn_reflns_theta_min         2.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.510
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_correction_T_min  0.4938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.988
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.976
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.335
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 17312 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1514
_refine_ls_number_reflns         36314
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                34576
_reflns_number_total             36314
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg500177f_si_002.cif
_cod_data_source_block           lead_oxide_benzoate_2
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4510369