Molecular engineering of nanoscale order in organic electro-optic glasses
Hammond, Scott R.; Sinness, Jessica; Dubbury, Sara; Firestone, Kimberly A.; Benedict, Jason B.; Wawrzak, Zdzislaw; Clot, Olivier; Reid, Philip J.; Dalton, Larry R.; Journal of Materials Chemistry 22 (2012) 6752–; doi:10.1039/c2jm14915j

data_7207701
_publ_section_title
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 Molecular engineering of nanoscale order in organic electro-optic glasses
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_journal_issue                   14
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              6752
_journal_paper_doi               10.1039/c2jm14915j
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety
'C108 H55 N4 O25 S2, C106 H56 N4 O25 S2, C2 H6 O'
_chemical_formula_sum            'C216 H117 N8 O51 S4'
_chemical_formula_weight         3768.46
_chemical_name_systematic
;
?
;
_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                67.835(3)
_cell_angle_beta                 70.115(3)
_cell_angle_gamma                68.953(3)
_cell_formula_units_Z            2
_cell_length_a                   23.610(10)
_cell_length_b                   28.050(10)
_cell_length_c                   32.000(10)
_cell_measurement_temperature    100(2)
_cell_volume                     17796(11)
_computing_cell_refinement       hkl2000
_computing_data_collection       hkl2000
_computing_data_reduction        hkl2000
_computing_molecular_graphics    OLEX2
_computing_publication_material  OLEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  ccd
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            42277
_diffrn_reflns_theta_full        22.19
_diffrn_reflns_theta_max         22.19
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    0.703
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3882
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.442
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.0063(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   2.169
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2558
_refine_ls_number_reflns         42277
_refine_ls_number_restraints     1634
_refine_ls_restrained_S_all      2.282
_refine_ls_R_factor_all          0.2022
_refine_ls_R_factor_gt           0.1849
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4721
_refine_ls_wR_factor_ref         0.4991
_reflns_number_gt                29657
_reflns_number_total             42277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm14915j.txt
_cod_data_source_block           SJLD-1
_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 
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_cod_database_code               7207701