#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035641.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_7035641
loop_
_publ_author_name
'Zhao, Yanxia'
'Liu, Yanyan'
'Wu, Biao'
'Yang, Xiao-Juan'
_publ_section_title
;
 Reactions of α-diimine-aluminum complexes with sodium alkynides:
 versatile structures of aluminum σ-alkynide complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13671
_journal_page_last               13680
_journal_paper_doi               10.1039/c5dt01693b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C28 H40 Al Cl2 N2'
_chemical_formula_weight         502.50
_chemical_name_systematic
; 
 ? 
;
_chemical_properties_physical
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-03-17 deposited with the CCDC.
2015-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.542(2)
_cell_length_b                   21.514(4)
_cell_length_c                   10.581(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2855.1(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_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  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18172
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.9468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1076
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2630
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0623P)²+1.2387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                1558
_reflns_number_total             2630
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01693b2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035630--7035642.cif.
;
_cod_original_cell_volume        2855.0(9)
_cod_original_sg_symbol_H-M      'Pnma '
_cod_database_code               7035641
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.33067(10) 0.2500 0.19660(12) 0.0360(3) Uani 1 2 d S
Cl1 Cl 0.35518(10) 0.2500 0.39526(11) 0.0577(4) Uani 1 2 d S
Cl2 Cl 0.16578(9) 0.2500 0.15984(13) 0.0625(4) Uani 1 2 d S
N1 N 0.41192(18) 0.31002(10) 0.1116(2) 0.0347(6) Uani 1 1 d .
C2 C 0.5845(3) 0.32060(15) -0.0016(3) 0.0569(10) Uani 1 1 d .
H1A H 0.5566 0.3601 -0.0278 0.085 Uiso 1 1 calc R
H1B H 0.6130 0.2991 -0.0736 0.085 Uiso 1 1 calc R
H1C H 0.6399 0.3269 0.0596 0.085 Uiso 1 1 calc R
C1 C 0.4971(2) 0.28267(13) 0.0558(3) 0.0355(7) Uani 1 1 d .
C3 C 0.3901(2) 0.37530(13) 0.0916(3) 0.0365(7) Uani 1 1 d .
C4 C 0.3359(2) 0.39248(14) -0.0195(3) 0.0431(8) Uani 1 1 d .
C5 C 0.3139(3) 0.45568(16) -0.0371(3) 0.0566(10) Uani 1 1 d .
H5 H 0.2790 0.4686 -0.1101 0.068 Uiso 1 1 calc R
C6 C 0.3429(3) 0.49876(16) 0.0514(4) 0.0607(10) Uani 1 1 d .
H6 H 0.3268 0.5405 0.0386 0.073 Uiso 1 1 calc R
C7 C 0.3954(3) 0.48103(15) 0.1584(3) 0.0547(9) Uani 1 1 d .
H7 H 0.4145 0.5111 0.2174 0.066 Uiso 1 1 calc R
C8 C 0.4211(2) 0.41914(14) 0.1816(3) 0.0406(8) Uani 1 1 d .
C9 C 0.3022(3) 0.34653(17) -0.1199(3) 0.0602(10) Uani 1 1 d .
H9 H 0.3218 0.3050 -0.0900 0.072 Uiso 1 1 calc R
C10 C 0.1813(3) 0.3470(2) -0.1401(4) 0.0864(14) Uani 1 1 d .
H10A H 0.1460 0.3406 -0.0607 0.130 Uiso 1 1 calc R
H10B H 0.1620 0.3144 -0.1976 0.130 Uiso 1 1 calc R
H10C H 0.1602 0.3864 -0.1747 0.130 Uiso 1 1 calc R
C11 C 0.3605(4) 0.3575(3) -0.2443(4) 0.1110(18) Uani 1 1 d .
H11A H 0.3382 0.3965 -0.2798 0.166 Uiso 1 1 calc R
H11B H 0.3441 0.3245 -0.3022 0.166 Uiso 1 1 calc R
H11C H 0.4360 0.3585 -0.2293 0.166 Uiso 1 1 calc R
C12 C 0.4820(3) 0.40203(16) 0.3000(3) 0.0488(9) Uani 1 1 d .
H12 H 0.4920 0.3569 0.2997 0.059 Uiso 1 1 calc R
C13 C 0.4206(4) 0.41878(19) 0.4189(3) 0.0801(13) Uani 1 1 d .
H13A H 0.4139 0.4631 0.4246 0.120 Uiso 1 1 calc R
H13B H 0.4581 0.4035 0.4915 0.120 Uiso 1 1 calc R
H13C H 0.3509 0.4004 0.4155 0.120 Uiso 1 1 calc R
C14 C 0.5925(3) 0.4321(2) 0.3009(4) 0.0802(13) Uani 1 1 d .
H14A H 0.5851 0.4765 0.3065 0.120 Uiso 1 1 calc R
H14B H 0.6295 0.4216 0.2244 0.120 Uiso 1 1 calc R
H14C H 0.6322 0.4172 0.3723 0.120 Uiso 1 1 calc 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'
Al Al 0.0645 0.0514 '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'
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
N1 Al1 N1 87.06(15) . 7_565
N1 Al1 Cl2 116.45(9) . .
N1 Al1 Cl2 116.46(9) 7_565 .
N1 Al1 Cl1 113.34(9) . .
N1 Al1 Cl1 113.34(9) 7_565 .
Cl2 Al1 Cl1 108.97(7) . .
C1 N1 C3 120.5(2) . .
C1 N1 Al1 109.77(18) . .
C3 N1 Al1 129.50(18) . .
C1 C2 H1A 109.5 . .
C1 C2 H1B 109.5 . .
H1A C2 H1B 109.5 . .
C1 C2 H1C 109.5 . .
H1A C2 H1C 109.5 . .
H1B C2 H1C 109.5 . .
N1 C1 C1 115.75(15) . 7_565
N1 C1 C2 121.2(3) . .
C1 C1 C2 123.06(17) 7_565 .
C8 C3 C4 121.8(3) . .
C8 C3 N1 120.3(3) . .
C4 C3 N1 117.9(3) . .
C5 C4 C3 117.4(3) . .
C5 C4 C9 119.2(3) . .
C3 C4 C9 123.4(3) . .
C6 C5 C4 121.0(3) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C7 C6 C5 120.5(3) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 121.7(3) . .
C6 C7 H7 119.1 . .
C8 C7 H7 119.1 . .
C7 C8 C3 117.5(3) . .
C7 C8 C12 119.7(3) . .
C3 C8 C12 122.7(3) . .
C4 C9 C11 111.8(3) . .
C4 C9 C10 111.8(3) . .
C11 C9 C10 110.7(3) . .
C4 C9 H9 107.5 . .
C11 C9 H9 107.5 . .
C10 C9 H9 107.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C12 C13 111.8(3) . .
C8 C12 C14 111.1(3) . .
C13 C12 C14 110.7(3) . .
C8 C12 H12 107.7 . .
C13 C12 H12 107.7 . .
C14 C12 H12 107.7 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 N1 1.875(2) .
Al1 N1 1.875(2) 7_565
Al1 Cl2 2.1043(18) .
Al1 Cl1 2.1245(18) .
N1 C1 1.354(3) .
N1 C3 1.446(4) .
C2 C1 1.496(4) .
C2 H1A 0.9600 .
C2 H1B 0.9600 .
C2 H1C 0.9600 .
C1 C1 1.406(6) 7_565
C3 C8 1.396(4) .
C3 C4 1.408(4) .
C4 C5 1.400(4) .
C4 C9 1.511(5) .
C5 C6 1.367(5) .
C5 H5 0.9300 .
C6 C7 1.364(5) .
C6 H6 0.9300 .
C7 C8 1.392(4) .
C7 H7 0.9300 .
C8 C12 1.513(4) .
C9 C11 1.525(6) .
C9 C10 1.531(5) .
C9 H9 0.9800 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C13 1.518(5) .
C12 C14 1.530(5) .
C12 H12 0.9800 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
