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_4075787
_publ_section_title
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 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
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_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                 91.840(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4209(8)
_cell_length_b                   12.8580(12)
_cell_length_c                   13.9489(13)
_cell_measurement_reflns_used    633
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.055
_cell_measurement_theta_min      4.309
_cell_volume                     1509.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0973
_diffrn_reflns_av_sigmaI/netI    0.1888
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8750
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83814
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1293
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0028P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                1239
_reflns_number_total             3283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0495527si20040913_113752.cif
_cod_data_source_block           cd23161
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4075787