Influence of the steric effect of flexible isomeric phenylenediacetic acids on the resultant lead(II) coordination polymers
Wu, Yunlong; Zhao, Yanqing; Yang, Guo-Ping; Guo, Yanjun; Wang, Yao-Yu; Shi, Qi-Zhen; Journal of Solid State Chemistry 223 (2015) 131–137; doi:10.1016/j.jssc.2014.07.018

data_1562107
_publ_section_title
;
 Influence of the steric effect of flexible isomeric phenylenediacetic
 acids on the resultant lead(II) coordination polymers
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              131
_journal_page_last               137
_journal_paper_doi               10.1016/j.jssc.2014.07.018
_journal_volume                  223
_journal_year                    2015
_chemical_formula_sum            'C10 H10 O5 Pb'
_chemical_formula_weight         417.37
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3228(12)
_cell_length_b                   9.0811(15)
_cell_length_c                   16.657(3)
_cell_measurement_reflns_used    3060
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.992
_cell_measurement_theta_min      2.445
_cell_volume                     1107.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5433
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    15.233
_exptl_absorpt_correction_T_max  0.2421
_exptl_absorpt_correction_T_min  0.1422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1976
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0428P)^2^+14.5302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                1849
_reflns_number_total             1976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-223-131.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               1562107