Non-covalent dimerisation of a bicyclic aromatic oligomer via loop???loop interlocking in the solid state
Colquhoun, Howard M.; Arico, Fabio; Williams, David J.; New Journal of Chemistry 26 (2002) 1703–; doi:10.1039/b208002h

data_7051010
_publ_section_title
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 Non-covalent dimerisation of a bicyclic aromatic oligomer via
 loop???loop interlocking in the solid state
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1703
_journal_paper_doi               10.1039/b208002h
_journal_volume                  26
_journal_year                    2002
_chemical_formula_moiety         'C129 H90 O6 . 5(C2 H3 N) . C H2 CL2'
_chemical_formula_sum            'C140 H107 Cl2 N5 O6'
_chemical_formula_weight         2026.21
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                69.951(6)
_cell_angle_beta                 77.476(6)
_cell_angle_gamma                89.341(7)
_cell_formula_units_Z            2
_cell_length_a                   14.5841(12)
_cell_length_b                   18.0586(12)
_cell_length_c                   22.677(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      10.77
_cell_volume                     5464.1(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16581
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         2.13
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       Rhombs
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .67
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00083(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         15599
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         -0.131
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1648
_refine_ls_wR_factor_obs         0.1522
_reflns_number_observed          11912
_reflns_number_total             15814
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b208002h.txt
_cod_data_source_block           hmc0207
_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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1091P)^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^)+(0.1091P)^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        5464.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051010