#------------------------------------------------------------------------------
#$Date: 2015-04-02 14:22:18 +0300 (Thu, 02 Apr 2015) $
#$Revision: 134621 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300069.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_4300069
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 H14 Al N'
_chemical_formula_weight         199.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 100.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.343(3)
_cell_length_b                   11.228(2)
_cell_length_c                   7.5050(15)
_cell_measurement_temperature    293(2)
_cell_volume                     1105.0(4)
_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  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2670
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.143
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             424
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.137
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_restrained_S_obs      1.137
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_obs          0.0560
_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)+(0.0470P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1226
_refine_ls_wR_factor_obs         0.1006
_reflns_number_observed          1157
_reflns_number_total             1938
_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^)+(0.0470P)^2^+0.0000P] 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^)+(0.0470P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4300069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.92785(7) 0.52410(8) 0.10500(13) 0.0394(3) Uani 1 d . .
N N 0.8287(2) 0.4220(2) 0.2346(3) 0.0379(6) Uani 1 d . .
C1 C 0.8024(2) 0.5683(3) -0.0638(4) 0.0359(7) Uani 1 d . .
C2 C 0.7833(2) 0.6493(3) -0.2033(4) 0.0450(8) Uani 1 d . .
H2A H 0.8353(2) 0.7004(3) -0.2218(4) 0.054 Uiso 1 calc R .
C3 C 0.6880(3) 0.6576(3) -0.3190(5) 0.0551(10) Uani 1 d . .
H3A H 0.6774(3) 0.7155(3) -0.4090(5) 0.066 Uiso 1 calc R .
C4 C 0.6111(2) 0.5818(3) -0.3006(4) 0.0539(10) Uani 1 d . .
H4A H 0.5486(2) 0.5880(3) -0.3791(4) 0.065 Uiso 1 calc R .
C5 C 0.5486(2) 0.4114(3) -0.1390(5) 0.0518(9) Uani 1 d . .
H5A H 0.4858(2) 0.4121(3) -0.2172(5) 0.062 Uiso 1 calc R .
C6 C 0.5664(2) 0.3316(3) -0.0023(5) 0.0548(10) Uani 1 d . .
H6A H 0.5162(2) 0.2763(3) 0.0097(5) 0.066 Uiso 1 calc R .
C7 C 0.6589(2) 0.3302(3) 0.1223(5) 0.0483(9) Uani 1 d . .
H7A H 0.6693(2) 0.2755(3) 0.2170(5) 0.058 Uiso 1 calc R .
C8 C 0.7335(2) 0.4096(3) 0.1030(4) 0.0349(7) Uani 1 d . .
C9 C 0.7202(2) 0.4917(2) -0.0427(4) 0.0341(7) Uani 1 d . .
C10 C 0.6249(2) 0.4941(3) -0.1644(4) 0.0401(8) Uani 1 d . .
C11 C 0.8054(2) 0.4919(3) 0.3915(4) 0.0554(10) Uani 1 d . .
H11A H 0.8666(2) 0.5016(3) 0.4804(4) 0.083 Uiso 1 calc R .
H11B H 0.7554(2) 0.4503(3) 0.4446(4) 0.083 Uiso 1 calc R .
H11C H 0.7794(2) 0.5688(3) 0.3502(4) 0.083 Uiso 1 calc R .
C12 C 0.8739(2) 0.3062(3) 0.3029(4) 0.0529(10) Uani 1 d . .
H12A H 0.9358(2) 0.3201(3) 0.3882(4) 0.079 Uiso 1 calc R .
H12B H 0.8886(2) 0.2599(3) 0.2032(4) 0.079 Uiso 1 calc R .
H12C H 0.8266(2) 0.2637(3) 0.3614(4) 0.079 Uiso 1 calc R .
H1AB H 0.9847(16) 0.4091(21) 0.0442(30) 0.032(7) Uiso 1 d . .
H1AA H 0.9848(18) 0.5921(22) 0.2822(32) 0.045(8) Uiso 1 d . .
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'
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 84.42(11) . . ?
C1 Al Al 106.40(10) . 3_765 ?
N Al Al 135.85(9) . 3_765 ?
C8 N C12 113.4(2) . . ?
C8 N C11 107.5(2) . . ?
C12 N C11 108.6(2) . . ?
C8 N Al 106.2(2) . . ?
C12 N Al 112.6(2) . . ?
C11 N Al 108.4(2) . . ?
C2 C1 C9 116.5(3) . . ?
C2 C1 Al 132.3(2) . . ?
C9 C1 Al 110.9(2) . . ?
C1 C2 C3 122.3(3) . . ?
C4 C3 C2 120.7(3) . . ?
C3 C4 C10 120.8(3) . . ?
C6 C5 C10 120.5(3) . . ?
C5 C6 C7 121.5(3) . . ?
C8 C7 C6 119.4(3) . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 N 123.3(3) . . ?
C9 C8 N 115.4(2) . . ?
C8 C9 C10 118.6(3) . . ?
C8 C9 C1 119.3(3) . . ?
C10 C9 C1 122.1(3) . . ?
C4 C10 C5 123.7(3) . . ?
C4 C10 C9 117.5(3) . . ?
C5 C10 C9 118.7(3) . . ?
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 1.967(3) . ?
Al N 2.118(3) . ?
Al Al 2.758(2) 3_765 ?
N C8 1.464(3) . ?
N C12 1.484(4) . ?
N C11 1.495(4) . ?
C1 C2 1.375(4) . ?
C1 C9 1.425(4) . ?
C2 C3 1.404(4) . ?
C3 C4 1.359(4) . ?
C4 C10 1.407(4) . ?
C5 C6 1.350(4) . ?
C5 C10 1.416(4) . ?
C6 C7 1.404(4) . ?
C7 C8 1.364(4) . ?
C8 C9 1.416(4) . ?
C9 C10 1.422(4) . ?
