Two Unprecedented Three-Dimensional PbIIPolymorphs and Structural Diversities Built on a Kinked Flexible Dicarboxylate Building Block
Yang, Guo-Ping; Hou, Lei; Wang, Yao-Yu; Zhang, Ya-Nan; Shi, Qi-Zhen; Batten, Stuart R.; Crystal Growth & Design 11 (2011) 936–; doi:10.1021/cg101663a

data_4500541
_publ_section_title
;
 Two Unprecedented Three-Dimensional PbIIPolymorphs and Structural
 Diversities Built on a Kinked Flexible Dicarboxylate Building Block
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              936
_journal_paper_doi               10.1021/cg101663a
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C20 H22 O11 Pb2'
_chemical_formula_sum            'C20 H22 O11 Pb2'
_chemical_formula_weight         852.76
_chemical_name_systematic
; 
 ? 
;
_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                 96.357(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.9718(5)
_cell_length_b                   18.1744(13)
_cell_length_c                   8.9804(7)
_cell_measurement_reflns_used    2905
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.516
_cell_measurement_theta_min      2.542
_cell_volume                     1130.89(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5620
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    14.926
_exptl_absorpt_correction_T_max  0.3168
_exptl_absorpt_correction_T_min  0.1074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.220
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.189
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3007
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+0.7271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                2797
_reflns_number_total             3007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101663a_si_002.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4500541