An hermaphroditic [c2]daisy chain
Chiu, Sheng-Hsien; Rowan, Stuart J.; Cantrill, Stuart J.; Stoddart, J. Fraser; White, Andrew J. P.; Williams, David J.; Chemical Communications  (2002) 2948–; doi:10.1039/b206675k

data_7114185
_publ_section_title
;
 An hermaphroditic [c2]daisy chain
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_page_first              2948
_journal_paper_doi               10.1039/b206675k
_journal_year                    2002
_chemical_formula_sum            'C101 H142 Cl10 F12 N2 O16 P2'
_chemical_formula_weight         2284.61
_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                60.649(10)
_cell_angle_beta                 81.707(10)
_cell_angle_gamma                65.076(10)
_cell_formula_units_Z            1
_cell_length_a                   14.4470(13)
_cell_length_b                   15.840(3)
_cell_length_c                   15.965(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      10.56
_cell_volume                     2878.9(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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8270
_diffrn_reflns_theta_max         59.99
_diffrn_reflns_theta_min         3.19
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.0035(6)
_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   1.047
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         7295
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_obs          0.0910
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1827P)^2^+2.9719P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2929
_refine_ls_wR_factor_obs         0.2470
_reflns_number_observed          5927
_reflns_number_total             7894
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b206675k.txt
_cod_data_source_block           FS0006
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1827P)^2^+2.9719P] 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^)+(0.1827P)^2^+2.9719P] 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        2879.0(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114185