Dendritic Structure Having a Potential Gradient: New Synthesis and Properties of Carbazole Dendrimers
Ken Albrecht; Kimihisa Yamamoto; Journal of the American Chemical Society 131 (2009) 2244–2251; doi:10.1021/ja807312e

data_4103908
_publ_section_title
;
 Dendritic Structure Having a Potential Gradient: New Synthesis and
 Properties of Carbazole Dendrimers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2244
_journal_page_last               2251
_journal_paper_doi               10.1021/ja807312e
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C52 H35 Cl3 Fe N3 '
_chemical_formula_sum            'C52 H35 Cl3 Fe N3'
_chemical_formula_weight         864.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.5775(15)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.8911(7)
_cell_length_b                   34.7331(18)
_cell_length_c                   11.3866(7)
_cell_measurement_reflns_used    17123
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4082.9(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.101
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            39568
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1780.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.95
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     604
_refine_ls_number_reflns         3321
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.0071
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0029Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                3280
_reflns_number_total             9330
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja807312e_si_005.cif
_cod_data_source_block           '_20080221'
_cod_original_formula_sum        'C52 H35 Cl3 Fe N3 '
_cod_database_code               4103908