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_4313979
_publ_section_title
;
 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            'C24 H25 Fe N O6 Zn0.5'
_chemical_formula_weight         511.99
_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                90.00
_cell_angle_beta                 104.57(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.191(7)
_cell_length_b                   11.470(2)
_cell_length_c                   12.100(2)
_cell_measurement_reflns_used    180
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2
_cell_volume                     4592.7(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.8977
_diffrn_measured_fraction_theta_max 0.8977
_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  0.0867
_diffrn_reflns_av_sigmaI/netI    0.1644
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6400
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.8121
_exptl_absorpt_correction_T_min  0.7524
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.00024(10)
_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_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          3.950
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                2357
_reflns_number_total             4102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034324asi20030702_103854_2.cif
_cod_data_source_block           c2c
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        4592.8(16)
_cod_original_formula_sum        'C24 H25 Fe N O6 Zn0.50'
_cod_database_code               4313979