<i>catena</i>-Poly[[aqua(3-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')lead(II)]-μ-3-methylbenzoato-κ^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
Dai, Jun; Yang, Juan; An, Xiaobing; Acta Crystallographica Section E 65 (2009) m709–m710; doi:10.1107/S1600536809019771

data_2222301
_publ_section_title
<i>catena</i>-Poly[[aqua(3-methylbenzoato-\k^2^<i>O</i>,<i>O</i>')lead(II)]-\m-3-methylbenzoato-\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
_journal_coeditor_code           FJ2218
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m709
_journal_page_last               m710
_journal_paper_doi               10.1107/S1600536809019771
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pb (C8 H7 O2)2 (H2 O)]'
_chemical_formula_moiety         'C16 H16 O5 Pb1'
_chemical_formula_sum            'C16 H16 O5 Pb'
_chemical_formula_weight         495.48
_chemical_name_systematic
;
<i>catena</i>-Poly[[aqua(3-methylbenzoato-\k^2^<i>O</i>,<i>O</i>')lead(II)]-
\m-3-methylbenzoato-\k^4^<i>O</i>:<i>O</i>,<i>O</i>':<i>O</i>']
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.7650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1745(3)
_cell_length_b                   42.745(2)
_cell_length_c                   10.7126(5)
_cell_measurement_reflns_used    7418
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.21
_cell_measurement_theta_min      2.38
_cell_volume                     3285.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            40611
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    10.291
_exptl_absorpt_correction_T_max  0.300
_exptl_absorpt_correction_T_min  0.144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.117
_refine_diff_density_max         0.865
_refine_diff_density_min         -1.000
_refine_ls_extinction_coef       0.082
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0182P)^2^+3.7836P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                6265
_reflns_number_total             8096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2218.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' 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      'P 21/n'
_cod_original_formula_sum        'C16 H16 O5 Pb1'
_cod_database_code               2222301
_cod_database_fobs_code          2222301