A calixarene-based copper-centered redox switch as a data storage prototype.
Darbost, Ulrich; Penin, Vanessa; Jeanneau, Erwann; Félix, Caroline; Vocanson, Francis; Bucher, Christophe; Royal, Guy; Bonnamour, Isabelle; Chemical communications (Cambridge, England)  (2009) 6774–6776; doi:10.1039/b907207a

data_7104998
_publ_section_title
;
 A calixarene-based copper-centered redox switch as a data storage
 prototype.
;
_journal_issue                   44
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6774
_journal_page_last               6776
_journal_paper_doi               10.1039/b907207a
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C80 H93 Cu N6 O6, F6 P'
_chemical_formula_sum            'C80 H93 Cu F6 N6 O6 P'
_chemical_formula_weight         1443.13
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 110.270(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.399(5)
_cell_length_b                   32.127(6)
_cell_length_c                   19.851(9)
_cell_measurement_reflns_used    7746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.802
_cell_volume                     8614(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10555
_diffrn_reflns_theta_full        16.894
_diffrn_reflns_theta_max         22.525
_diffrn_reflns_theta_min         1.093
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.334
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3044
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.43
_refine_diff_density_min         -1.49
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.0046(3)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9480
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         10478
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.1124
_refine_ls_shift/su_max          0.0019110
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
A~i~ are:
36.1 43.1 12.4
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2389
_refine_ls_wR_factor_gt          0.1918
_refine_ls_wR_factor_ref         0.2389
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              34
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                6483
_reflns_number_total             10555
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.1502
_oxford_refine_ls_scale          0.21020(15)
_oxford_reflns_number_all        10478
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            b907207a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C80 H93 Cu F6 N6 O6 P '
_cod_database_code               7104998