4,13-bis(2-(9-Anthryloxy)ethyl)-4,13-diazonia-[18]crown-6 bis(trifluoroacetate) monohydrate
Hursthouse, Michael B.; Coles, Simon J.; Desvergne, J. -P.; Bouas-Laurent, H.; Tucker, J. H. R.; McSkimming, G.; Light, Mark E.; Crystal Structure Report Archive  (1999) 92–; doi:

data_1519223
_publ_section_title
;
 4,13-bis(2-(9-Anthryloxy)ethyl)-4,13-diazonia-[18]crown-6
 bis(trifluoroacetate) monohydrate
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              92
_journal_year                    1999
_chemical_formula_sum            'C48 H52 F6 N2 O11'
_chemical_formula_weight         946.92
_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
_cell_angle_alpha                68.61(3)
_cell_angle_beta                 83.13(3)
_cell_angle_gamma                80.13(3)
_cell_formula_units_Z            2
_cell_length_a                   11.352(2)
_cell_length_b                   12.894(3)
_cell_length_c                   17.223(3)
_cell_measurement_reflns_used    75107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.16
_cell_volume                     2308.1(9)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       '\F & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            75107
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1843
_reflns_number_gt                7412
_reflns_number_total             10538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-92.cif
_cod_data_source_block           99src152
_cod_depositor_comments
;
Citation :
Hursthouse, Michael B. and Coles, Simon J. and Desvergne, J. -P. and 
Bouas-Laurent, H. and Tucker, J. H. R. and McSkimming, G. and 
Light, Mark E. (1999) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/92)

More at:
http://ecrystals.chem.soton.ac.uk/92/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        2308.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519223