When is a metallopolymer not a metallopolymer? When it is a metallomacrocycle.
Constable, Edwin C.; Harris, Kate; Housecroft, Catherine E.; Neuburger, Markus; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1524–1534; doi:10.1039/c0dt01216e

data_7014842
_publ_section_title
;
 When is a metallopolymer not a metallopolymer? When it is a
 metallomacrocycle.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1524
_journal_page_last               1534
_journal_paper_doi               10.1039/c0dt01216e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C76 H72 Co2 N12 O10, 6(F6 P), 10(C2 H3 N)'
_chemical_formula_sum            'C96 H102 Co2 F36 N22 O10 P6'
_chemical_formula_weight         2711.64
_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
_audit_creation_date             08-04-03
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                71.629(2)
_cell_angle_beta                 80.633(2)
_cell_angle_gamma                74.851(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6391(6)
_cell_length_b                   17.2240(10)
_cell_length_c                   18.7747(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2844.4(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48447
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         26.090
_diffrn_reflns_theta_min         2.197
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       needle
_exptl_crystal_F_000             1380
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.30
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1505
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         8253
_refine_ls_number_restraints     1469
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.009247
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
1.66 1.64 1.06
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0989
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0758
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              21
_reflns_limit_k_min              -19
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                8253
_reflns_number_total             11040
_reflns_threshold_expression     I>1.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2547(6)
_oxford_structure_analysis_title 'kh231_173k_0m in P-1'
_cod_data_source_file            C0DT01216E.TXT
_cod_data_source_block           kh231_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7014842