Synthesis of water-soluble poly(p-phenyleneethynylene) in neat water under aerobic conditions via Suzuki-Miyaura polycondensation using a diborylethyne synthon.
Kang, Youn K.; Deria, Pravas; Carroll, Patrick J.; Therien, Michael J.; Organic letters 10 (2008) 1341–1344; doi:10.1021/ol702758f

data_1504505
_publ_section_title
;
 Synthesis of water-soluble poly(p-phenyleneethynylene) in neat water
 under aerobic conditions via Suzuki-Miyaura polycondensation using a
 diborylethyne synthon.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1341
_journal_page_last               1344
_journal_paper_doi               10.1021/ol702758f
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C14 H24 B2 O4'
_chemical_formula_weight         277.95
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                88.469(6)
_cell_angle_beta                 88.440(6)
_cell_angle_gamma                62.600(4)
_cell_formula_units_Z            4
_cell_length_a                   11.9801(15)
_cell_length_b                   12.2674(15)
_cell_length_c                   12.5151(15)
_cell_measurement_temperature    143(1)
_cell_volume                     1632.1(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device       'CCD area detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi oscillations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0076
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11057
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.190
_refine_ls_goodness_of_fit_obs   1.197
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         11057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_restrained_S_obs      1.197
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_obs          0.0717
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+1.1454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2204
_refine_ls_wR_factor_obs         0.2139
_reflns_number_observed          10307
_reflns_number_total             11057
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ol702758f-file004.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1066P)^2^+1.1454P] 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^)+(0.1066P)^2^+1.1454P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1632.1(3)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               1504505