Ditopic redox-active polyferrocenyl zinc(II) dithiocarbamate macrocyclic receptors: synthesis, coordination and electrochemical recognition properties.
Wong, Wallace W. H.; Curiel, David; Lai, Siu-Wai; Drew, Michael G. B.; Beer, Paul D.; Dalton transactions (Cambridge, England : 2003)  (2005) 774–781; doi:10.1039/b416851h

data_7008088
_publ_section_title
;
 Ditopic redox-active polyferrocenyl zinc(II) dithiocarbamate
 macrocyclic receptors: synthesis, coordination and electrochemical
 recognition properties.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              774
_journal_page_last               781
_journal_paper_doi               10.1039/b416851h
_journal_year                    2005
_chemical_formula_sum            'C61 H72 Cl2 Fe4 N4 O6 S8 Zn2'
_chemical_formula_weight         1638.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.496(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.731(14)
_cell_length_b                   12.054(14)
_cell_length_c                   28.124(32)
_cell_measurement_temperature    293(2)
_cell_volume                     3976(8)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 2 min.'
_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  0.2377
_diffrn_reflns_av_sigmaI/netI    0.3110
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            8103
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.886
_refine_ls_goodness_of_fit_obs   1.278
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5369
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.889
_refine_ls_restrained_S_obs      1.284
_refine_ls_R_factor_all          0.2252
_refine_ls_R_factor_obs          0.0936
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2799
_refine_ls_wR_factor_obs         0.2344
_reflns_number_observed          1991
_reflns_number_total             5369
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b416851h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1564P)^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^)+(0.1564P)^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        3975.5(80)
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C61 H72 Cl2 Fe4 N4 O6 S8 Zn2 '
_cod_database_code               7008088