#------------------------------------------------------------------------------
#$Date: 2018-06-14 14:53:24 +0200 (jue 14 de jun de 2018) $
#$Revision: 208377 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/43/2004349.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004349
loop_
_publ_author_name
'Wang, X.-M.'
'Sun, H.-S.'
'Wang, S.-X.'
'Huang, X.-Y.'
'You, X.-Z.'
_publ_contact_author
;
         Dr Hong-Sui Sun
     State Key Laboratory of Coordination Chemistry
     Coordination Chemistry Institute
     Nanjing University
     Nanjing 210093
     P. R. China
;
_publ_section_title
;
 Adduct of AlMe₃ with Benzo[f]quinoline
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              35
_journal_page_last               37
_journal_paper_doi               10.1107/S0108270195009681
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Al(CH3)3 (C13 H9  N)]'
_chemical_formula_sum            'C16 H18 Al N'
_chemical_formula_weight         251.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 97.89(7)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.242(7)
_cell_length_b                   14.634(4)
_cell_length_c                   13.772(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.78
_cell_measurement_theta_min      9.98
_cell_volume                     1445.7(16)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'process HKL'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'LS Fourier'
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2885
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -9.6
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_description       columnar
_exptl_crystal_F_000             536
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.11
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1794
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.073
_reflns_number_observed          1794
_reflns_number_total             2669
_reflns_observed_criterion       I>3.00\s(I)
_cod_data_source_file            as1192.cif
_cod_data_source_block           default
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15

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_enum 1527 2010-12-29 10:47:43Z saulius 

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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F)]' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/[\s^2^(F)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1446(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004349
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Al 0.4691(1) 0.17042(4) 0.03475(5) 3.27(4)
N 0.3986(3) 0.3037(1) 0.0595(1) 2.59(8)
C(1) 0.4433(4) 0.3353(1) 0.1504(2) 3.2(1)
C(2) 0.4090(4) 0.4234(2) 0.1775(2) 3.5(1)
C(3) 0.3277(4) 0.4826(1) 0.1081(2) 3.0(1)
C(4) 0.2777(3) 0.4536(1) 0.0110(2) 2.4(1)
C(5) 0.1940(3) 0.5134(1) -0.0671(2) 2.9(1)
C(6) 0.1556(4) 0.6064(1) -0.0500(2) 3.7(1)
C(7) 0.0825(4) 0.6612(2) -0.1277(3) 4.7(1)
C(8) 0.0446(5) 0.6272(2) -0.2218(3) 4.9(2)
C(9) 0.0765(5) 0.5368(2) -0.2400(2) 4.5(1)
C(10) 0.1504(4) 0.4791(1) -0.1624(2) 3.1(1)
C(11) 0.1862(4) 0.3846(2) -0.1800(2) 4.0(1)
C(12) 0.2619(4) 0.3285(1) -0.1085(2) 3.3(1)
C(13) 0.3154(3) 0.3617(1) -0.0105(2) 2.5(1)
C(14) 0.6075(5) 0.1295(2) 0.1620(2) 4.6(1)
C(15) 0.6325(5) 0.1759(2) -0.0686(2) 5.0(1)
C(16) 0.2275(6) 0.1091(2) 0.0012(3) 6.6(2)
H(1) 0.5053 0.2946 0.1984 3.6
H(2) 0.4573 0.4418 0.2437 3.9
H(3) 0.3081 0.5378 0.1259 3.1
H(4) 0.1792 0.6343 0.0101 4.6
H(5) 0.0308 0.7296 -0.1292 4.6
H(6) -0.0095 0.6661 -0.2725 5.9
H(7) 0.0290 0.5112 -0.3050 4.9
H(8) 0.1273 0.3672 -0.2543 4.7
H(9) 0.2732 0.2681 -0.1244 3.7
H(10) 0.5437 0.1285 0.2186 5.2
H(l1} 0.7193 0.1771 0.1867 5.2
H(12) 0.6609 0.0822 0.1549 5.2
H(13) 0.6690 0.1155 -0.0838 6.1
H(14) 0.5669 0.2035 -0.1257 6.1
H(15) 0.7400 0.2111 -0.0461 6.1
H(16) 0.1569 0.1148 0.0542 8.0
H(17) 0.1610 0.1366 -0.0557 8.0
H(18) 0.2471 0.0462 -0.0112 8.0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(16) Al C(15) 116.9(2) yes
C(16) Al C(14) 113.3(2) yes
C(16) Al N 103.90(10) yes
C(15) Al C(14) 111.60(10) yes
C(15) Al N 105.50(10) yes
C(14) Al N 104.10(10) yes
C(1) N C(13) 118.4(2) yes
C(1) N Al 116.8(2) yes
C(13) N Al 124.70(10) yes
N C(1) C(2) 123.5(2) yes
C(3) C(2) C(1) 118.9(2) yes
C(2) C(3) C(4) 120.5(2) yes
C(3) C(4) C(13) 117.2(2) yes
C(3) C(4) C(5) 123.4(2) yes
C(13) C(4) C(5) 119.4(2) yes
C(10) C(5) C(6) 118.4(2) yes
C(10) C(5) C(4) 119.7(2) yes
C(6) C(5) C(4) 121.8(2) yes
C(7) C(6) C(5) 119.5(3) yes
C(8) C(7) C(6) 121.5(2) yes
C(9) C(8) C(7) 120.2(3) yes
C(8) C(9) C(10) 119.7(3) yes
C(5) C(10) C(9) 120.6(2) yes
C(5) C(10) C(11) 118.7(2) yes
C(9) C(10) C(11) 120.6(2) yes
C(12) C(11) C(10) 122.2(2) yes
C(11) C(12) C(13) 120.9(2) yes
N C(13) C(4) 121.6(2) yes
N C(13) C(12) 119.4(2) yes
C(4) C(13) C(12) 119.0(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Al C(16) 1.965(4) yes
Al C(15) 1.974(3) yes
Al C(14) 1.987(3) yes
Al N 2.057(2) yes
N C(1) 1.332(3) yes
N C(13) 1.361(3) yes
C(1) C(2) 1.374(3) yes
C(2) C(3) 1.362(4) yes
C(3) C(4) 1.402(4) yes
C(4) C(13) 1.412(3) yes
C(4) C(5) 1.453(4) yes
C(5) C(10) 1.401(4) yes
C(5) C(6) 1.415(3) yes
C(6) C(7) 1.383(4) yes
C(7) C(8) 1.380(5) yes
C(8) C(9) 1.372(4) yes
C(9) C(10) 1.408(4) yes
C(10) C(11) 1.434(3) yes
C(11) C(12) 1.339(4) yes
C(12) C(13) 1.437(4) yes
