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_7206066
_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                95.665(10)
_cell_angle_beta                 98.824(10)
_cell_angle_gamma                103.551(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5917(5)
_cell_length_b                   14.2392(14)
_cell_length_c                   17.7698(16)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    150
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2067.8(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    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.855
_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  0.042
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31889
_diffrn_reflns_theta_full        25.137
_diffrn_reflns_theta_max         33.075
_diffrn_reflns_theta_min         2.480
_exptl_absorpt_coefficient_mu    2.046
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.7655
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9954
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.000597
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.07P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1088
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1088
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              21
_reflns_limit_k_min              -21
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                5761
_reflns_number_total             13406
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          1.029(2)
_oxford_structure_analysis_title CRYSTALS_cif
_cod_data_source_file            c1jm10643k.txt
_cod_data_source_block           2,10-TIPS-Br-pentacene_150K
_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_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               7206066