A Series of Lead(II)-Organic Frameworks Based on Pyridyl Carboxylate Acid N-Oxide Derivatives: Syntheses, Structures, and Luminescent Properties
Zhao, Ya-Hui; Xu, Hong-Bin; Fu, Yao-Mei; Shao, Kui-Zhan; Yang, Shuang-Yang; Su, Zhong-Min; Hao, Xiang-Rong; Zhu, Dong-Xia; Wang, En-Bo; Crystal Growth & Design 8 (2008) 3566–; doi:10.1021/cg701224h

data_4503496
_publ_section_title
;
 A Series of Lead(II)-Organic Frameworks Based on Pyridyl Carboxylate Acid
 N-Oxide Derivatives: Syntheses, Structures, and Luminescent Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3566
_journal_paper_doi               10.1021/cg701224h
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C12 H8 N2 O6 Pb 3(O)'
_chemical_formula_sum            'C12 H8 N2 O9 Pb'
_chemical_formula_weight         531.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 130.971(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   28.601(5)
_cell_length_b                   7.295(5)
_cell_length_c                   18.789(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2960(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8803
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    11.453
_exptl_absorpt_correction_T_max  0.1971
_exptl_absorpt_correction_T_min  0.1162
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.917
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0546
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                2887
_reflns_number_total             3492
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg701224h_si_002.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4503496