Emission via Aggregation of Alternating Polymers witho-Carborane andp-Phenylene−Ethynylene Sequences
Kokado, Kenta; Chujo, Yoshiki; Macromolecules 42 (2009) 1418–; doi:10.1021/ma8027358

data_1513276
_publ_section_title
;
 Emission via Aggregation of Alternating Polymers witho-Carborane
 andp-Phenylene&#x2212;Ethynylene Sequences
;
_journal_issue                   5
_journal_name_full               Macromolecules
_journal_page_first              1418
_journal_paper_doi               10.1021/ma8027358
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            'C14 H18 B10 I2'
_chemical_formula_weight         548.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.620(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.681(3)
_cell_length_b                   17.818(3)
_cell_length_c                   27.628(5)
_cell_measurement_temperature    93(2)
_cell_volume                     7946(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, 2000)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2000)'
_computing_publication_material  'Yadokari-XG (Wakita, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            36188
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    3.161
_exptl_absorpt_correction_T_max  0.3645
_exptl_absorpt_correction_T_min  0.3009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+39.5910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                8284
_reflns_number_total             9079
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ma8027358sup1.cif
_cod_data_source_block           ocbmono
_cod_original_sg_symbol_Hall     -c_2yc
_cod_original_sg_symbol_H-M      c_2/c
_cod_database_code               1513276