Regioregular Organoborane-Functionalized Poly(3-alkynylthiophene)s
Guo, F.; Yin, X.; Pammer, F.; Cheng, F.; Fernandez, D.; Lalancette, R. A.; Jäkle, F.; Macromolecules 47 (2014) 7831–; doi:10.1021/ma501969q

data_1518260
_publ_section_title
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 Regioregular Organoborane-Functionalized Poly(3-alkynylthiophene)s
;
_journal_issue                   22
_journal_name_full               Macromolecules
_journal_page_first              7831
_journal_paper_doi               10.1021/ma501969q
_journal_volume                  47
_journal_year                    2014
_chemical_formula_moiety         'C33 H36 B Br S Sn'
_chemical_formula_sum            'C33 H36 B Br S Sn'
_chemical_formula_weight         674.09
_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                90.9770(8)
_cell_angle_beta                 107.7730(8)
_cell_angle_gamma                113.8480(8)
_cell_formula_units_Z            2
_cell_length_a                   10.7368(2)
_cell_length_b                   11.2064(2)
_cell_length_c                   14.9593(3)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      70.17
_cell_measurement_theta_min      3.14
_cell_volume                     1547.15(5)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008b)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Bruker SMART CCD Apex-II area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14965
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         70.16
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.842
_exptl_absorpt_correction_T_max  0.4322
_exptl_absorpt_correction_T_min  0.0882
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.35
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+1.3981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.055
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                5247
_reflns_number_total             5291
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ma501969q_si_003.cif
_cod_data_source_block           051414ral_fg_3_104_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 1518259--1518260.cif.
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_cod_database_code               1518260