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_7008249
_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         ' C17 H15 N1 O3 '
_chemical_formula_sum            'C17 H15 N O3'
_chemical_formula_weight         281.31
_chemical_melting_point          ?
_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
_audit_creation_date             02-15-07
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90.73(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.394(7)
_cell_length_b                   4.032(4)
_cell_length_c                   28.900(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1444.1(18)
_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
;
SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 0.979
_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  0.14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            5667
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         4.31
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             592.290
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       193.8(522)
_refine_ls_extinction_method     'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0558
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         1877
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.000378
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 5 parameters, Carruthers & Watkin , 1979,
1.55     1.26     1.46    0.447    0.363
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0579
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              4
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                1877
_reflns_number_total             2494
_reflns_threshold_expression     >1.00\s(I)
_cod_data_source_file            b500209E.txt
_cod_data_source_block           h2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
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        1444.3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        ' C17 H15 N1 O3 '
_cod_database_code               7008249