#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300066.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4300066
loop_
_publ_author_name
'Gregory S. Hair'
'Scott L. Battle'
'Andreas Decken'
'Alan H. Cowley'
'Richard A. Jones'
_publ_section_title
;
Synthesis and Characterization of 8-(Dimethylamino)-1-naphthyl Derivatives
of Aluminum, Gallium, and Indium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              27
_journal_page_last               31
_journal_paper_doi               10.1021/ic990707q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C12 H12 Al Cl2 N'
_chemical_formula_weight         268.11
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.57(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5340(10)
_cell_length_b                   10.8010(10)
_cell_length_c                   9.631(2)
_cell_measurement_temperature    293(2)
_cell_volume                     654.75(19)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2177
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.535
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             276
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.06(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.069
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1142
_refine_ls_wR_factor_obs         0.1011
_reflns_number_observed          1369
_reflns_number_total             1739
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0450P)^2^+0.2000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        654.8(2)
_cod_database_code               4300066
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Al Al 0.8029(2) 1.0000 0.87187(12) 0.0585(3) Uani 1 d . .
Cl1 Cl 0.6064(3) 1.1216(2) 0.9513(2) 0.0926(5) Uani 1 d . .
Cl2 Cl 1.0326(2) 0.9255(3) 1.04878(13) 0.1045(6) Uani 1 d . .
N N 0.6151(5) 0.8640(4) 0.7637(3) 0.0549(8) Uani 1 d . .
C1 C 0.8808(6) 1.0446(5) 0.6982(4) 0.0533(9) Uani 1 d . .
C2 C 1.0213(7) 1.1248(6) 0.6656(5) 0.0670(11) Uani 1 d . .
H2A H 1.1104(7) 1.1740(6) 0.7416(5) 0.089(7) Uiso 1 d R .
C3 C 1.0384(6) 1.1380(4) 0.5231(4) 0.0779(14) Uani 1 d . .
H3A H 1.1364(6) 1.1967(4) 0.5031(4) 0.089(7) Uiso 1 d R .
C4 C 0.9173(6) 1.0711(4) 0.4127(4) 0.0724(13) Uani 1 d R .
H4A H 0.9339(6) 1.0797(4) 0.3169(4) 0.089(7) Uiso 1 d R .
C5 C 0.6193(10) 0.9232(6) 0.3280(5) 0.0793(14) Uani 1 d . .
H5A H 0.6276(10) 0.9318(6) 0.2302(5) 0.089(7) Uiso 1 d R .
C6 C 0.4749(9) 0.8457(6) 0.3577(5) 0.0819(15) Uani 1 d . .
H6A H 0.3756(9) 0.8042(6) 0.2792(5) 0.089(7) Uiso 1 d R .
C7 C 0.4672(8) 0.8247(6) 0.5009(6) 0.0742(13) Uani 1 d . .
H7A H 0.3687(8) 0.7660(6) 0.5203(6) 0.089(7) Uiso 1 d R .
C8 C 0.6043(6) 0.8874(4) 0.6099(4) 0.0523(9) Uani 1 d . .
C9 C 0.7518(6) 0.9738(4) 0.5833(4) 0.0483(9) Uani 1 d . .
C10 C 0.7606(7) 0.9902(5) 0.4382(4) 0.0590(10) Uani 1 d . .
C11 C 0.3990(8) 0.8641(7) 0.7893(6) 0.084(2) Uani 1 d . .
H11A H 0.3135(8) 0.7982(7) 0.7367(6) 0.096(7) Uiso 1 d R .
H11B H 0.4090(8) 0.8561(7) 0.8906(6) 0.096(7) Uiso 1 d R .
H11C H 0.3349(8) 0.9419(7) 0.7544(6) 0.096(7) Uiso 1 d R .
C12 C 0.7157(9) 0.7402(5) 0.8040(5) 0.0751(14) Uani 1 d . .
H12A H 0.6215(9) 0.6779(5) 0.7511(5) 0.096(7) Uiso 1 d R .
H12B H 0.8506(9) 0.7338(5) 0.7835(5) 0.096(7) Uiso 1 d R .
H12C H 0.7347(9) 0.7289(5) 0.9060(5) 0.096(7) Uiso 1 d R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al N 90.0(2) . . ?
C1 Al Cl2 119.94(14) . . ?
N Al Cl2 110.04(13) . . ?
C1 Al Cl1 118.9(2) . . ?
N Al Cl1 107.12(12) . . ?
Cl2 Al Cl1 108.32(8) . . ?
C8 N C12 108.1(3) . . ?
C8 N C11 111.7(3) . . ?
C12 N C11 109.0(4) . . ?
C8 N Al 104.5(2) . . ?
C12 N Al 110.7(3) . . ?
C11 N Al 112.6(3) . . ?
C2 C1 C9 117.3(4) . . ?
C2 C1 Al 135.2(3) . . ?
C9 C1 Al 107.5(3) . . ?
C1 C2 C3 121.5(4) . . ?
C4 C3 C2 121.8(3) . . ?
C3 C4 C10 119.4(2) . . ?
C6 C5 C10 121.0(4) . . ?
C5 C6 C7 121.1(4) . . ?
C8 C7 C6 118.9(5) . . ?
C7 C8 C9 121.9(4) . . ?
C7 C8 N 121.9(4) . . ?
C9 C8 N 116.2(3) . . ?
C8 C9 C1 120.3(3) . . ?
C8 C9 C10 118.0(4) . . ?
C1 C9 C10 121.7(4) . . ?
C5 C10 C4 123.0(4) . . ?
C5 C10 C9 119.0(4) . . ?
C4 C10 C9 117.9(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al C1 1.935(4) . ?
Al N 2.016(4) . ?
Al Cl2 2.105(2) . ?
Al Cl1 2.118(2) . ?
N C8 1.486(5) . ?
N C12 1.494(6) . ?
N C11 1.497(5) . ?
C1 C2 1.360(6) . ?
C1 C9 1.421(5) . ?
C2 C3 1.413(5) . ?
C3 C4 1.35 . ?
C4 C10 1.417(6) . ?
C5 C6 1.348(8) . ?
C5 C10 1.406(7) . ?
C6 C7 1.412(7) . ?
C7 C8 1.363(6) . ?
C8 C9 1.413(6) . ?
C9 C10 1.425(5) . ?
