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_4500542
_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           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.408(1)
_cell_angle_beta                 90.242(1)
_cell_angle_gamma                99.456(1)
_cell_formula_units_Z            2
_cell_length_a                   9.1296(8)
_cell_length_b                   10.2260(9)
_cell_length_c                   13.0963(11)
_cell_measurement_reflns_used    1735
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.988
_cell_measurement_theta_min      2.304
_cell_volume                     1172.03(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5934
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    14.403
_exptl_absorpt_correction_T_max  0.8576
_exptl_absorpt_correction_T_min  0.1814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0784
_reflns_number_gt                3035
_reflns_number_total             4089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101663a_si_002.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500542