Hedge balls nano-structure of a mixed-ligand lead(II) coordination polymer; thermal, structural and X-ray powder diffraction studies
Sadeghzadeh, Homa; Morsali, Ali; CrystEngComm 12 (2010) 370–; doi:10.1039/b917819h

data_7212000
_publ_section_title
;
 Hedge balls nano-structure of a mixed-ligand lead(II) coordination
 polymer; thermal, structural and X-ray powder diffraction studies
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              370
_journal_paper_doi               10.1039/b917819h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C6 H6 N4 O3 Pb'
_chemical_formula_weight         389.34
_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                87.064(8)
_cell_angle_beta                 70.430(8)
_cell_angle_gamma                70.354(7)
_cell_formula_units_Z            2
_cell_length_a                   6.998(4)
_cell_length_b                   7.923(5)
_cell_length_c                   8.610(5)
_cell_measurement_reflns_used    2108
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      3.28
_cell_volume                     422.6(4)
_computing_cell_refinement       SMART
_computing_data_collection       'Bruker SMART (1998)'
_computing_data_reduction        'SAINT (1998)'
_computing_molecular_graphics    'SHELXTL (2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3574
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.68
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    19.947
_exptl_absorpt_correction_T_max  0.1087
_exptl_absorpt_correction_T_min  0.0393
_exptl_absorpt_correction_type   analytical-absorption
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         8.314
_refine_diff_density_min         -4.443
_refine_diff_density_rms         0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1509P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                1332
_reflns_number_total             1617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917819h.txt
_cod_data_source_block           ac1cent
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7212000