Metal π Complexes of Carbazole Derivatives for Optoelectronics: Synthesis, Structures, and UV−Visible Absorption Spectra of (3-Amino-9-ethylcarbazole)chromium Tricarbonyl Complexes
Shen, Kanyi; Tian, Xiaohui; Zhong, Juhua; Lin, Jiaping; Shen, Yi; Wu, Peiyi; Organometallics 24 (2005) 127–; doi:10.1021/om0495527

data_4075788
_publ_section_title
;
 Metal \p Complexes of Carbazole Derivatives for Optoelectronics:&#x00A0;
 Synthesis, Structures, and UV&#x2212;Visible Absorption Spectra of
 (3-Amino-9-ethylcarbazole)chromium Tricarbonyl Complexes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              127
_journal_paper_doi               10.1021/om0495527
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C17 H14 Cr N2 O3'
_chemical_formula_weight         346.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.98(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.175(3)
_cell_length_b                   13.950(3)
_cell_length_c                   10.056(3)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.33
_cell_measurement_theta_min      13.35
_cell_volume                     1583.8(7)
_computing_cell_refinement       Least-squares
_computing_data_reduction        texsan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  AFC7R
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3450
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        -1.2
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8890
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.222
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1134P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.2043
_reflns_number_gt                1973
_reflns_number_total             3450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0495527si20040913_113825.cif
_cod_data_source_block           no2321
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075788