#------------------------------------------------------------------------------
#$Date: 2016-10-20 09:40:00 +0300 (Thu, 20 Oct 2016) $
#$Revision: 187451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/68/7226853.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_7226853
loop_
_publ_author_name
'Han, HongFei'
'Guo, Zhiqiang'
'Zhang, ShaoFeng'
'Li, Jie'
'Wei, Xuehong'
_publ_section_title
;
 Guanidinatoaluminum Complexes: Synthesis, Crystal Structures and
 Reactivities
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA18367K
_journal_year                    2016
_chemical_formula_sum            'C42 H60 Al2 N6 O2'
_chemical_formula_weight         734.92
_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
_audit_update_record
;
2016-01-15 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.3047(3)
_cell_length_b                   16.8422(6)
_cell_length_c                   15.7434(6)
_cell_measurement_reflns_used    7238
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.80
_cell_volume                     2139.79(14)
_computing_cell_refinement       'Bruker SAINT(Bruker, 2000)'
_computing_data_collection       'Bruker APEX2(Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT(Bruker, 2000)'
_computing_publication_material  'pubCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16325
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_process_details   'sadabs; Sheldrick, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0463
_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)+(0.0707P)²+1.0490P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                3045
_reflns_number_total             3783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra18367k2.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7226853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.56332(7) 0.42517(3) 0.47318(4) 0.02587(18) Uani 1 1 d .
O1 O 0.40549(18) 0.46389(8) 0.52621(9) 0.0327(4) Uani 1 1 d .
N1 N 0.5454(2) 0.40816(9) 0.34912(10) 0.0257(4) Uani 1 1 d .
N2 N 0.4425(2) 0.32319(9) 0.42797(10) 0.0282(4) Uani 1 1 d .
N3 N 0.4282(2) 0.28700(10) 0.27889(11) 0.0353(4) Uani 1 1 d .
C1 C 0.4013(3) 0.49237(12) 0.22823(14) 0.0346(5) Uani 1 1 d .
C2 C 0.4088(4) 0.54127(15) 0.15764(16) 0.0500(6) Uani 1 1 d .
H2 H 0.3103 0.5653 0.1246 0.060 Uiso 1 1 calc R
C3 C 0.5567(4) 0.55523(16) 0.13521(18) 0.0592(8) Uani 1 1 d .
H3 H 0.5595 0.5880 0.0865 0.071 Uiso 1 1 calc R
C4 C 0.6999(4) 0.52173(15) 0.18327(18) 0.0529(7) Uani 1 1 d .
H4 H 0.8018 0.5328 0.1682 0.064 Uiso 1 1 calc R
C5 C 0.6990(3) 0.47173(13) 0.25379(15) 0.0379(5) Uani 1 1 d .
C6 C 0.5475(3) 0.45653(11) 0.27531(13) 0.0280(4) Uani 1 1 d .
C7 C 0.2404(3) 0.47917(15) 0.25329(16) 0.0451(6) Uani 1 1 d .
H7A H 0.2005 0.4253 0.2366 0.068 Uiso 1 1 calc R
H7B H 0.1585 0.5178 0.2231 0.068 Uiso 1 1 calc R
H7C H 0.2567 0.4857 0.3166 0.068 Uiso 1 1 calc R
C8 C 0.8557(3) 0.43254(17) 0.30319(19) 0.0555(7) Uani 1 1 d .
H8A H 0.8348 0.4050 0.3544 0.083 Uiso 1 1 calc R
H8B H 0.9417 0.4729 0.3223 0.083 Uiso 1 1 calc R
H8C H 0.8929 0.3941 0.2651 0.083 Uiso 1 1 calc R
C9 C 0.4709(2) 0.33697(11) 0.34820(13) 0.0269(4) Uani 1 1 d .
C10 C 0.4540(3) 0.24607(12) 0.46563(12) 0.0314(5) Uani 1 1 d .
C11 C 0.5887(3) 0.19686(14) 0.46692(15) 0.0424(6) Uani 1 1 d .
H11 H 0.6743 0.2140 0.4404 0.051 Uiso 1 1 calc R
C12 C 0.5997(4) 0.12265(15) 0.50664(17) 0.0544(7) Uani 1 1 d .
H12 H 0.6923 0.0895 0.5067 0.065 Uiso 1 1 calc R
C13 C 0.4777(4) 0.09681(15) 0.54581(15) 0.0549(7) Uani 1 1 d .
H13 H 0.4855 0.0460 0.5727 0.066 Uiso 1 1 calc R
C14 C 0.3446(4) 0.14521(15) 0.54563(16) 0.0528(7) Uani 1 1 d .
H14 H 0.2606 0.1279 0.5731 0.063 Uiso 1 1 calc R
C15 C 0.3313(3) 0.21939(14) 0.50560(14) 0.0417(6) Uani 1 1 d .
H15 H 0.2380 0.2520 0.5056 0.050 Uiso 1 1 calc R
C16 C 0.3032(3) 0.22401(13) 0.27525(14) 0.0417(6) Uani 1 1 d .
H16A H 0.3249 0.1810 0.2366 0.050 Uiso 1 1 calc R
H16B H 0.3161 0.2014 0.3345 0.050 Uiso 1 1 calc R
C17 C 0.1331(4) 0.2509(2) 0.2437(4) 0.129(2) Uani 1 1 d .
H17A H 0.1022 0.2845 0.2881 0.194 Uiso 1 1 calc R
H17B H 0.0591 0.2048 0.2320 0.194 Uiso 1 1 calc R
H17C H 0.1235 0.2814 0.1898 0.194 Uiso 1 1 calc R
C18 C 0.5109(4) 0.28667(13) 0.20649(15) 0.0466(6) Uani 1 1 d .
H18A H 0.5621 0.3393 0.2029 0.056 Uiso 1 1 calc R
H18B H 0.4275 0.2777 0.1510 0.056 Uiso 1 1 calc R
C19 C 0.6419(4) 0.2237(2) 0.2171(2) 0.0734(9) Uani 1 1 d .
H19A H 0.7253 0.2327 0.2717 0.110 Uiso 1 1 calc R
H19B H 0.6947 0.2259 0.1677 0.110 Uiso 1 1 calc R
H19C H 0.5911 0.1714 0.2189 0.110 Uiso 1 1 calc R
C20 C 0.7715(3) 0.38584(15) 0.54858(16) 0.0476(6) Uani 1 1 d .
H20A H 0.8463 0.4306 0.5684 0.071 Uiso 1 1 calc R
H20B H 0.8240 0.3486 0.5156 0.071 Uiso 1 1 calc R
H20C H 0.7480 0.3587 0.5993 0.071 Uiso 1 1 calc R
C21 C 0.2640(4) 0.42559(15) 0.5440(2) 0.0583(8) Uani 1 1 d .
H21A H 0.2109 0.3926 0.4939 0.088 Uiso 1 1 calc R
H21B H 0.1854 0.4657 0.5544 0.088 Uiso 1 1 calc R
H21C H 0.2985 0.3921 0.5960 0.088 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'
O O 0.0106 0.0060 '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
O1 Al1 O1 75.95(7) . 3_666
O1 Al1 N1 128.08(7) . .
O1 Al1 N1 97.41(7) 3_666 .
O1 Al1 C20 117.80(9) . .
O1 Al1 C20 103.32(9) 3_666 .
N1 Al1 C20 113.86(9) . .
O1 Al1 N2 96.50(7) . .
O1 Al1 N2 153.55(7) 3_666 .
N1 Al1 N2 67.00(7) . .
C20 Al1 N2 102.59(9) . .
O1 Al1 C9 117.48(7) . .
O1 Al1 C9 128.60(7) 3_666 .
N1 Al1 C9 33.44(7) . .
C20 Al1 C9 110.24(9) . .
N2 Al1 C9 33.64(6) . .
O1 Al1 Al1 38.62(4) . 3_666
O1 Al1 Al1 37.33(4) 3_666 3_666
N1 Al1 Al1 117.94(6) . 3_666
C20 Al1 Al1 116.09(8) . 3_666
N2 Al1 Al1 130.30(6) . 3_666
C9 Al1 Al1 133.62(6) . 3_666
C21 O1 Al1 129.82(14) . .
C21 O1 Al1 124.47(14) . 3_666
Al1 O1 Al1 104.05(7) . 3_666
C9 N1 C6 126.49(16) . .
C9 N1 Al1 93.90(12) . .
C6 N1 Al1 136.32(13) . .
C9 N2 C10 122.35(16) . .
C9 N2 Al1 90.00(12) . .
C10 N2 Al1 130.34(13) . .
C9 N3 C18 123.18(18) . .
C9 N3 C16 121.65(17) . .
C18 N3 C16 114.97(17) . .
C2 C1 C6 118.6(2) . .
C2 C1 C7 120.5(2) . .
C6 C1 C7 120.84(19) . .
C3 C2 C1 121.0(2) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C4 C3 C2 119.9(2) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 121.4(2) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 118.4(2) . .
C4 C5 C8 120.7(2) . .
C6 C5 C8 120.8(2) . .
C1 C6 C5 120.57(19) . .
C1 C6 N1 120.20(18) . .
C5 C6 N1 119.12(19) . .
C1 C7 H7A 109.5 . .
C1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 N2 108.86(16) . .
N1 C9 N3 126.33(18) . .
N2 C9 N3 124.80(18) . .
N1 C9 Al1 52.66(9) . .
N2 C9 Al1 56.36(10) . .
N3 C9 Al1 176.91(15) . .
C11 C10 C15 118.3(2) . .
C11 C10 N2 121.75(19) . .
C15 C10 N2 119.9(2) . .
C10 C11 C12 120.7(2) . .
C10 C11 H11 119.7 . .
C12 C11 H11 119.7 . .
C13 C12 C11 120.6(3) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C14 C13 C12 119.3(2) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 120.8(2) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C14 C15 C10 120.4(2) . .
C14 C15 H15 119.8 . .
C10 C15 H15 119.8 . .
C17 C16 N3 114.0(2) . .
C17 C16 H16A 108.7 . .
N3 C16 H16A 108.7 . .
C17 C16 H16B 108.7 . .
N3 C16 H16B 108.7 . .
H16A C16 H16B 107.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N3 C18 C19 112.2(2) . .
N3 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
N3 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
Al1 C20 H20A 109.5 . .
Al1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Al1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O1 C21 H21A 109.5 . .
O1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.8322(15) .
Al1 O1 1.8861(15) 3_666
Al1 N1 1.9445(16) .
Al1 C20 1.967(2) .
Al1 N2 2.0315(17) .
Al1 C9 2.440(2) .
Al1 Al1 2.9313(11) 3_666
O1 C21 1.425(3) .
O1 Al1 1.8861(14) 3_666
N1 C9 1.348(2) .
N1 C6 1.423(2) .
N2 C9 1.352(3) .
N2 C10 1.422(3) .
N3 C9 1.357(2) .
N3 C18 1.463(3) .
N3 C16 1.476(3) .
C1 C2 1.396(3) .
C1 C6 1.401(3) .
C1 C7 1.496(3) .
C2 C3 1.375(4) .
C2 H2 0.9500 .
C3 C4 1.371(4) .
C3 H3 0.9500 .
C4 C5 1.395(3) .
C4 H4 0.9500 .
C5 C6 1.402(3) .
C5 C8 1.502(4) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 C11 1.389(3) .
C10 C15 1.393(3) .
C11 C12 1.391(3) .
C11 H11 0.9500 .
C12 C13 1.375(4) .
C12 H12 0.9500 .
C13 C14 1.373(4) .
C13 H13 0.9500 .
C14 C15 1.392(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.454(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.500(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
