Nanoscale aryleneethynylene molecular wires with reversible fluorenone electrochemistry for self-assembly onto metal surfaces.
Wang, Changsheng; Batsanov, Andrei S.; Bryce, Martin R.; Sage, Ian; Organic letters 6 (2004) 2181–2184; doi:10.1021/ol0493608

data_1507087
_publ_section_title
;
 Nanoscale aryleneethynylene molecular wires with reversible fluorenone
 electrochemistry for self-assembly onto metal surfaces.
;
_journal_issue                   13
_journal_name_full               'Organic letters'
_journal_page_first              2181
_journal_page_last               2184
_journal_paper_doi               10.1021/ol0493608
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C53 H62 I2 O5'
_chemical_formula_sum            'C53 H62 I2 O5'
_chemical_formula_weight         1032.83
_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-97
_cell_angle_alpha                102.56(3)
_cell_angle_beta                 94.34(2)
_cell_angle_gamma                107.62(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9862(14)
_cell_length_b                   15.134(3)
_cell_length_c                   17.310(4)
_cell_measurement_reflns_used    970
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      19.86
_cell_measurement_theta_min      12.10
_cell_volume                     2405.4(9)
_computing_cell_refinement       'SMART version 5.625 (Bruker, 2001)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.02A (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL version 5.10 (Bruker, 1997)'
_computing_publication_material  'SHELXTL version 5.10 (Bruker, 1997)'
_computing_structure_refinement  'SHELXTL version 6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL version 6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SMART 6K CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0812
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            37600
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  0.9532
_exptl_absorpt_correction_T_min  0.8041
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP ver.5.1 (Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.699
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         17821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1137P)^2^+12.5257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1958
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                13154
_reflns_number_total             17821
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ol0493608si20040408_013322.cif
_cod_data_source_block           (5)
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2405.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507087