Novel Pb(II), Zn(II), and Cd(II) Coordination Polymers Constructed from Ferrocenyl-Substituted Carboxylate and Bipyridine-Based Ligands
Gang Li; Hongwei Hou; Linke Li; Xiangru Meng; Yaoting Fan; Yu Zhu; Inorganic Chemistry 42 (2003) 4995–5004; doi:10.1021/ic034324a

data_4313981
_publ_section_title
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 Novel Pb(II), Zn(II), and Cd(II) Coordination Polymers Constructed from
 Ferrocenyl-Substituted Carboxylate and Bipyridine-Based Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4995
_journal_page_last               5004
_journal_paper_doi               10.1021/ic034324a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H36 Fe2 N2 O6 Pb'
_chemical_formula_weight         1055.68
_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
_cell_angle_alpha                90.82(3)
_cell_angle_beta                 107.16(3)
_cell_angle_gamma                101.97(3)
_cell_formula_units_Z            2
_cell_length_a                   10.924(2)
_cell_length_b                   12.205(2)
_cell_length_c                   16.393(3)
_cell_measurement_reflns_used    170
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.2
_cell_measurement_theta_min      2
_cell_volume                     2036.3(8)
_computing_cell_refinement       raxis
_computing_data_collection       raxis
_computing_data_reduction        raxis
_computing_molecular_graphics    texsan
_computing_publication_material  texsan
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       R-AXIS-IV
_diffrn_measurement_method       'Osillation   frames'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3815
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7440
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    4.881
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.075
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7440
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_obs          0.0468
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1054
_refine_ls_wR_factor_obs         0.0952
_reflns_number_observed          5721
_reflns_number_total             7440
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic034324asi20030702_103854_4.cif
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2036.0(7)
_cod_database_code               4313981