Photomechanical Actuation and Manipulation of the Electronic Properties of Linear π-Conjugated Systems
Bruno Jousselme; Philippe Blanchard; Nuria Gallego-Planas; Jacques Delaunay; Magali Allain; Pascal Richomme; Eric Levillain; Jean Roncali; Journal of the American Chemical Society 125 (2003) 2888–2889; doi:10.1021/ja029754z

data_4113551
_publ_contact_author_address
;
Laboratoire IMMO
2, Bd Lavoisier
49045 ANGERS France
;
_publ_contact_author_email       Jean.Roncali@univ-angers.fr
_publ_contact_author_fax         '(33)2 41 73 54 05'
_publ_contact_author_name
;
Jean RONCALI
;
_publ_contact_author_phone       '(33)2 41 73 54 43'
_publ_section_title
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 Photomechanical Actuation and Manipulation of the Electronic Properties
 of Linear \p-Conjugated Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2888
_journal_page_last               2889
_journal_paper_doi               10.1021/ja029754z
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C30 H20 N2 S6'
_chemical_formula_sum            'C30 H20 N2 S6'
_chemical_formula_weight         600.89
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             23-04-02
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.483(1)
_cell_length_b                   12.444(2)
_cell_length_c                   51.98(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      13
_cell_measurement_theta_min      11
_cell_volume                     5487.1(15)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_OpenMoleN_(_1997)
_computing_molecular_graphics    'DIAMOND 2.1e (Crystal Impact gbr 2001)'
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_MACH3
_diffrn_measurement_method       w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  1.300
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            0
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5891
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.46
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.176
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_hydrogen_treatment    noref
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_refine_ls_number_reflns         3299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.173
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/esd_mean        0.172
_refine_ls_shift/su_max          0.885
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.180
_refine_ls_wR_factor_ref         0.065
_reflns_number_gt                3299
_reflns_number_total             8885
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja029754zsi20030131_010927.cif
_cod_data_source_block           st1A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5487(2)
_cod_database_code               4113551