Hairpin helicates: a missing link between double-helicates and trefoil knots.
Constable, Edwin C.; Figgemeier, Egbert; Hougen, Inger Annette; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Whall, Louise A.; Dalton transactions (Cambridge, England : 2003)  (2005) 1168–1175; doi:10.1039/b500209E

data_7008247
_publ_section_title
;
 Hairpin helicates: a missing link between double-helicates and trefoil
 knots.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1168
_journal_page_last               1175
_journal_paper_doi               10.1039/b500209E
_journal_year                    2005
_chemical_compound_source
;
?
;
_chemical_formula_moiety
' [Cu(I)Cu(II)(C86 H72 N10 O7)]3+ 3 PF6- . 2.5 C3H6O '
_chemical_formula_sum            'C93.5 H87 Cu2 F18 N10 O9.5 P3'
_chemical_formula_weight         2064.76
_chemical_melting_point          ?
_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
_audit_creation_date             03-04-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                103.9732(7)
_cell_angle_beta                 102.0324(8)
_cell_angle_gamma                109.0858(7)
_cell_formula_units_Z            2
_cell_length_a                   15.6921(2)
_cell_length_b                   16.0207(2)
_cell_length_c                   21.2804(3)
_cell_measurement_reflns_used    20906
_cell_measurement_temperature    173
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     4658.98(11)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Enraf Nonius Kappa CCD
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41046
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' brown '
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' prism '
_exptl_crystal_F_000             2120.683
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       218.5(312)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1599
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         12623
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.021400
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
0.154    -.633    -.345    -.409
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0514
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              20
_reflns_limit_k_min              -20
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                12623
_reflns_number_total             21247
_reflns_threshold_expression     >3.00\s(I)
_cod_data_source_file            b500209E.txt
_cod_data_source_block           iah022_601
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/adriana/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 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_cell_volume        4659.0
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C93.50 H87 Cu2 F18 N10 O9.50 P3 '
_cod_database_code               7008247