Synthesis of regioregular pentacene-containing conjugated polymers
Okamoto, Toshihiro; Jiang, Ying; Becerril, Hector A.; Hong, Sanghyun; Senatore, Michelle L.; Tang, Ming L.; Toney, Michael F.; Siegrist, Theo; Bao, Zhenan; Journal of Materials Chemistry 21 (2011) 7078–; doi:10.1039/c1jm10643k

data_7206067
_publ_section_title
;
 Synthesis of regioregular pentacene-containing conjugated polymers
;
_journal_issue                   20
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7078
_journal_paper_doi               10.1039/c1jm10643k
_journal_volume                  21
_journal_year                    2011
_chemical_formula_moiety         'C44 H52 Br2 Si2'
_chemical_formula_sum            'C44 H52 Br2 Si2'
_chemical_formula_weight         796.88
_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
_audit_creation_date             07-08-27
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90.807(8)
_cell_angle_beta                 89.922(8)
_cell_angle_gamma                91.961(6)
_cell_formula_units_Z            2
_cell_length_a                   10.5231(8)
_cell_length_b                   10.9713(8)
_cell_length_c                   17.445(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2012.7(3)
_computing_cell_refinement       'CrysAlis RED, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis RED, (Oxford Diffraction, 2002)'
_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    CIR92
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.782
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25038
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         32.960
_diffrn_reflns_theta_min         2.637
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            blue-black
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0662
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000294
_refine_ls_structure_factor_coef F
_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:
6.58 -1.30 5.82
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0823
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0535
_reflns_limit_h_max              15
_reflns_limit_h_min              -16
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                4535
_reflns_number_total             11825
_reflns_threshold_expression     I>1.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.5193(10)
_oxford_structure_analysis_title 'dc in P-1'
_cod_data_source_file            c1jm10643k.txt
_cod_data_source_block           2-9-TIPS-Br-pentacene_120K
_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 1555 2011-01-17 13:19:09Z saulius 

2018-01-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2012.6(3)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_moiety     'C11 H13 Br0.50 Si0.50'
_cod_original_formula_sum        'C11 H13 Br0.50 Si0.50'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     199.22
_cod_database_code               7206067