Synthesis of conjugated polymers containing gallium atoms and evaluation of conjugation through four-coordinate gallium atoms
Takuya Matsumoto; Yoshinobu Onishi; Kazuo Tanaka; Hiroyuki Fueno; Kazuyoshi Tanaka; Yoshiki Chujo; Chem.Commun. 50 (2014) 15740–; doi:10.1039/C4cc07865A

data_7116101
_publ_section_title
;
 Synthesis of conjugated polymers containing gallium atoms and evaluation
 of conjugation through four-coordinate gallium atoms
;
_journal_name_full               Chem.Commun.
_journal_page_first              15740
_journal_paper_doi               10.1039/C4cc07865A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         C29H38GaN
_chemical_formula_sum            'C29 H38 Ga N'
_chemical_formula_weight         470.32
_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                74.329(5)
_cell_angle_beta                 87.125(6)
_cell_angle_gamma                76.022(5)
_cell_formula_units_Z            2
_cell_length_a                   8.2055(5)
_cell_length_b                   11.8092(7)
_cell_length_c                   14.0991(10)
_cell_measurement_temperature    93(2)
_cell_volume                     1276.31(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12341
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.8110
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0102P)^2^+1.8933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4299
_reflns_number_total             5777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc07865a2.cif
_cod_data_source_block           ydkr
_cod_original_cell_volume        1276.31(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7116101