π-Conjugated Poly(aryleneethynylene)s Consisting of Salophen and Ni−Salophen Units in the π-Conjugated Main Chain: Preparation and Chemical Properties
Fukumoto, Hiroki; Yamane, Kazuto; Kase, Yumiko; Yamamoto, Takakazu; Macromolecules 43 (2010) 10366–; doi:10.1021/ma101800f

data_1502778
_publ_section_title
;
 \p-Conjugated Poly(aryleneethynylene)s Consisting of Salophen and
 Ni&#x2212;Salophen Units in the \p-Conjugated Main Chain: Preparation and
 Chemical Properties
;
_journal_issue                   24
_journal_name_full               Macromolecules
_journal_page_first              10366
_journal_paper_doi               10.1021/ma101800f
_journal_volume                  43
_journal_year                    2010
_chemical_formula_moiety         'C20 H12 Br2 N2 Ni O2 '
_chemical_formula_sum            'C20 H12 Br2 N2 Ni O2'
_chemical_formula_weight         530.83
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   10.084(2)
_cell_length_b                   14.552(4)
_cell_length_c                   24.360(6)
_cell_measurement_reflns_used    9556
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3574.6(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25041
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.589
_exptl_absorpt_correction_T_max  0.327
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2080.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.22
_refine_diff_density_min         -1.31
_refine_ls_extinction_coef       272(45)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2807
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2807
_reflns_number_total             4061
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ma101800f_si_002.cif
_cod_data_source_block           '__Ni-salphen01'
_cod_original_cell_volume        3574.5(15)
_cod_original_formula_sum        'C20 H12 Br2 N2 Ni O2 '
_cod_database_code               1502778