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_7104999
_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_formula_moiety
;
C80 H96 Cu N6 O7, C4 H10 O, 5(C2 H3 N), 2(Cl O4)
;
_chemical_formula_sum            'C94 H121 Cl2 Cu N11 O16'
_chemical_formula_weight         1795.51
_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_date             09-06-11
_audit_creation_method           CRYSTALS_ver_12.87
_cell_angle_alpha                90.6330(10)
_cell_angle_beta                 93.9510(10)
_cell_angle_gamma                112.043(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4073(2)
_cell_length_b                   15.2526(3)
_cell_length_c                   29.7017(8)
_cell_measurement_reflns_used    18932
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.802
_cell_volume                     4774.88(19)
_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      150
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.897
_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       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21916
_diffrn_reflns_theta_full        25.163
_diffrn_reflns_theta_max         28.595
_diffrn_reflns_theta_min         0.688
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.353
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1906
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.55
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         21855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.0020805
_refine_ls_shift/su_mean         0.1016581
_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:
112. 171. 85.1 22.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2760
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2760
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              20
_reflns_limit_k_min              -19
_reflns_limit_l_max              40
_reflns_limit_l_min              0
_reflns_number_gt                12327
_reflns_number_total             21916
_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   0.1185
_oxford_refine_ls_scale          0.6669(18)
_oxford_reflns_number_all        21855
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            b907207a.txt
_cod_data_source_block           2
_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 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C94 H121 Cl2 Cu1 N11 O16'
_cod_database_code               7104999