Synthesis and characterization of photoresponsive diphenylaminofluorene chromophore adducts of [60]fullerene
Padmawar, Prashant A.; Canteenwala, Taizoon; Verma, Sarika; Tan, Loon-Seng; Chiang, Long Y.; Journal of Materials Chemistry 16 (2006) 1366–; doi:10.1039/b515055h

data_7203160
_publ_section_title
;
 Synthesis and characterization of photoresponsive
 diphenylaminofluorene chromophore adducts of [60]fullerene
;
_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1366
_journal_paper_doi               10.1039/b515055h
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C91 H27 N O'
_chemical_formula_weight         1150.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 93.0510(10)
_cell_angle_gamma                90.00
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_cell_length_b                   19.5790(2)
_cell_length_c                   25.7150(3)
_cell_measurement_reflns_used    76776
_cell_measurement_temperature    295(2)
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_cell_measurement_theta_min      1
_cell_volume                     5028.11(9)
_computing_cell_refinement       'Denzo-SMN & Scalepack'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Denzo-SMN & Scalepack'
_computing_molecular_graphics    SHELX
_computing_publication_material  SHELX
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f-\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_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
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_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_F_000             2352
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_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.448
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_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0194(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_goodness_of_fit_obs   1.155
_refine_ls_matrix_type           full
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.8040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1510
_refine_ls_wR_factor_obs         0.1279
_reflns_number_observed          6706
_reflns_number_total             8838
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b515055h.txt
_cod_data_source_block           ic8386
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.8040P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+0.8040P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7203160