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_7008089
_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_analytical     'C66 H67 Fe4 N4 O1.5 S8 Zn2 '
_chemical_formula_sum            'C66 H67 Fe4 N4 O1.5 S8 Zn2'
_chemical_formula_weight         1550.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 102.577(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.302(20)
_cell_length_b                   30.255(34)
_cell_length_c                   32.342(37)
_cell_measurement_temperature    293(2)
_cell_volume                     14614(3)
_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 10 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  0.0990
_diffrn_reflns_av_sigmaI/netI    0.1326
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            16893
_diffrn_reflns_theta_max         26.23
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.690
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       needle
_exptl_crystal_F_000             6360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.326
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     682
_refine_ls_number_reflns         11388
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.324
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_obs          0.1226
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+55.7657P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3340
_refine_ls_wR_factor_obs         0.2843
_reflns_number_observed          5886
_reflns_number_total             11388
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b416851h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1600P)^2^+55.7657P] 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^)+(0.1600P)^2^+55.7657P] 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        14613.8(302)
_cod_original_sg_symbol_H-M      Cc
_cod_original_formula_sum        'C66 H67 Fe4 N4 O1.5 S8 Zn2 '
_cod_database_code               7008089