#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:11:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179779 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/75/7007529.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_7007529
loop_
_publ_author_name
'Crispini, Alessandra'
'Aiello, Iolinda'
'La Deda, Massimo'
'De Franco, Irene'
'Amati, Mario'
'Lelj, Francesco'
'Ghedini, Mauro'
_publ_section_title
;
 Experimental and computational evidence of the intermolecular motifs
 in the crystal packing of luminescent pentacoordinated gallium(iii)
 complexes
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5124
_journal_paper_doi               10.1039/b606895b
_journal_year                    2006
_chemical_formula_moiety         'C27 H20 Ga N3 O3'
_chemical_formula_sum            'C27 H20 Ga N3 O3'
_chemical_formula_weight         504.18
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.774(4)
_cell_angle_beta                 91.538(4)
_cell_angle_gamma                114.381(3)
_cell_formula_units_Z            2
_cell_length_a                   9.199(2)
_cell_length_b                   9.670(2)
_cell_length_c                   15.109(3)
_cell_measurement_reflns_used    5975
_cell_measurement_temperature    298
_cell_measurement_theta_max      30.62
_cell_measurement_theta_min      2.47
_cell_volume                     1155.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10323
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.225
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    'H parameters constrained'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0478P)²+0.2581P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                3628
_reflns_number_total             3933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b606895b.txt
_cod_data_source_block           (2)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7007529
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.75075(2) 0.87068(2) 0.735982(13) 0.04221(10) Uani 1 1 d . . .
N1 N 0.81776(19) 0.83340(18) 0.85673(11) 0.0401(3) Uani 1 1 d . . .
N2 N 0.6779(2) 0.8741(2) 0.60478(12) 0.0485(4) Uani 1 1 d . . .
N3 N 0.2789(5) 1.4196(5) 0.8313(3) 0.1475(16) Uani 1 1 d . . .
O1 O 0.92969(17) 0.83897(18) 0.69770(10) 0.0508(3) Uani 1 1 d . . .
O2 O 0.78748(17) 1.07971(17) 0.80012(10) 0.0520(3) Uani 1 1 d . . .
O3 O 0.54891(17) 0.69317(17) 0.71004(9) 0.0483(3) Uani 1 1 d . . .
C1 C 0.9958(2) 0.7897(2) 0.75486(14) 0.0448(4) Uani 1 1 d . . .
C2 C 1.1123(3) 0.7367(3) 0.73399(17) 0.0550(5) Uani 1 1 d . . .
H2 H 1.1469 0.7304 0.6763 0.066 Uiso 1 1 calc R . .
C3 C 1.1795(3) 0.6920(3) 0.79909(18) 0.0603(6) Uani 1 1 d . . .
H3 H 1.2575 0.6557 0.7832 0.072 Uiso 1 1 calc R . .
C4 C 1.1341(3) 0.7001(3) 0.88467(18) 0.0590(6) Uani 1 1 d . . .
H4 H 1.1826 0.6722 0.9270 0.071 Uiso 1 1 calc R . .
C5 C 1.0129(2) 0.7511(2) 0.90874(14) 0.0479(5) Uani 1 1 d . . .
C6 C 0.9429(2) 0.7921(2) 0.84253(13) 0.0422(4) Uani 1 1 d . . .
C7 C 0.7594(2) 0.8388(2) 0.93671(14) 0.0457(4) Uani 1 1 d . . .
C8 C 0.8302(3) 0.8071(3) 1.00741(15) 0.0548(5) Uani 1 1 d . . .
H8 H 0.7922 0.8160 1.0642 0.066 Uiso 1 1 calc R . .
C9 C 0.9529(3) 0.7639(3) 0.99434(15) 0.0572(6) Uani 1 1 d . . .
H9 H 0.9976 0.7427 1.0418 0.069 Uiso 1 1 calc R . .
C10 C 0.6187(3) 0.8779(3) 0.94895(16) 0.0593(6) Uani 1 1 d . . .
H10A H 0.5806 0.8626 1.0055 0.071 Uiso 1 1 calc R . .
H10B H 0.5334 0.8085 0.8964 0.071 Uiso 1 1 calc R . .
H10C H 0.6518 0.9878 0.9528 0.071 Uiso 1 1 calc R . .
C11 C 0.4636(2) 0.6499(2) 0.62511(13) 0.0462(5) Uani 1 1 d . . .
C12 C 0.3165(3) 0.5184(3) 0.59070(17) 0.0594(6) Uani 1 1 d . . .
H12 H 0.2717 0.4522 0.6264 0.071 Uiso 1 1 calc R . .
C13 C 0.2330(3) 0.4830(3) 0.50197(18) 0.0735(7) Uani 1 1 d . . .
H13 H 0.1335 0.3929 0.4798 0.088 Uiso 1 1 calc R . .
C14 C 0.2936(3) 0.5766(4) 0.44771(18) 0.0752(8) Uani 1 1 d . . .
H14 H 0.2347 0.5516 0.3896 0.090 Uiso 1 1 calc R . .
C15 C 0.4452(3) 0.7116(3) 0.47910(15) 0.0614(6) Uani 1 1 d . . .
C16 C 0.5299(3) 0.7472(3) 0.56823(13) 0.0484(5) Uani 1 1 d . . .
C17 C 0.7505(3) 0.9716(3) 0.55664(17) 0.0631(6) Uani 1 1 d . . .
C18 C 0.6712(4) 0.9424(4) 0.46676(19) 0.0798(8) Uani 1 1 d . . .
H18 H 0.7212 1.0100 0.4326 0.096 Uiso 1 1 calc R . .
C19 C 0.5232(4) 0.8168(4) 0.43001(18) 0.0794(8) Uani 1 1 d . . .
H19 H 0.4728 0.8003 0.3712 0.095 Uiso 1 1 calc R . .
C20 C 0.9115(4) 1.1099(4) 0.5997(2) 0.0849(8) Uani 1 1 d . . .
H20B H 0.9830 1.0724 0.6210 0.102 Uiso 1 1 calc R . .
H20A H 0.8995 1.1869 0.6519 0.102 Uiso 1 1 calc R . .
H20C H 0.9560 1.1598 0.5540 0.102 Uiso 1 1 calc R . .
C21 C 0.6841(3) 1.1439(2) 0.80073(13) 0.0469(5) Uani 1 1 d . . .
C22 C 0.5166(3) 1.0534(2) 0.78152(14) 0.0472(5) Uani 1 1 d . . .
H22 H 0.4731 0.9419 0.7635 0.048(6) Uiso 1 1 calc R . .
C23 C 0.4138(3) 1.1263(3) 0.78877(16) 0.0534(5) Uani 1 1 d . . .
H23 H 0.3023 1.0638 0.7765 0.064 Uiso 1 1 calc R . .
C24 C 0.4764(3) 1.2918(3) 0.81416(17) 0.0620(6) Uani 1 1 d . . .
C25 C 0.6423(4) 1.3824(3) 0.8310(2) 0.0733(7) Uani 1 1 d . . .
H25 H 0.6847 1.4936 0.8469 0.088 Uiso 1 1 calc R . .
C26 C 0.7468(3) 1.3112(3) 0.82484(18) 0.0660(6) Uani 1 1 d . . .
H26 H 0.8582 1.3743 0.8367 0.079 Uiso 1 1 calc R . .
C27 C 0.3682(4) 1.3650(4) 0.8222(3) 0.0912(10) Uani 1 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
O2 Ga1 O3 123.88(7) . . ?
O2 Ga1 O1 116.93(7) . . ?
O3 Ga1 O1 119.18(7) . . ?
O2 Ga1 N1 93.16(6) . . ?
O3 Ga1 N1 91.77(6) . . ?
O1 Ga1 N1 83.77(6) . . ?
O2 Ga1 N2 95.11(7) . . ?
O3 Ga1 N2 83.66(7) . . ?
O1 Ga1 N2 92.43(6) . . ?
N1 Ga1 N2 171.73(6) . . ?
C7 N1 C6 119.94(17) . . ?
C7 N1 Ga1 132.27(13) . . ?
C6 N1 Ga1 107.76(12) . . ?
C17 N2 C16 120.56(19) . . ?
C17 N2 Ga1 131.68(17) . . ?
C16 N2 Ga1 107.75(13) . . ?
C1 O1 Ga1 113.93(12) . . ?
C21 O2 Ga1 127.31(13) . . ?
C11 O3 Ga1 114.66(13) . . ?
O1 C1 C2 124.0(2) . . ?
O1 C1 C6 118.30(17) . . ?
C2 C1 C6 117.75(19) . . ?
C1 C2 C3 120.5(2) . . ?
C4 C3 C2 122.1(2) . . ?
C3 C4 C5 119.5(2) . . ?
C6 C5 C4 118.3(2) . . ?
C6 C5 C9 116.00(19) . . ?
C4 C5 C9 125.7(2) . . ?
N1 C6 C5 122.81(18) . . ?
N1 C6 C1 115.43(17) . . ?
C5 C6 C1 121.74(18) . . ?
N1 C7 C8 119.73(19) . . ?
N1 C7 C10 118.88(18) . . ?
C8 C7 C10 121.39(19) . . ?
C9 C8 C7 121.3(2) . . ?
C8 C9 C5 120.1(2) . . ?
O3 C11 C12 123.8(2) . . ?
O3 C11 C16 117.77(18) . . ?
C12 C11 C16 118.41(19) . . ?
C11 C12 C13 120.5(2) . . ?
C14 C13 C12 121.7(2) . . ?
C13 C14 C15 120.1(2) . . ?
C19 C15 C14 126.2(2) . . ?
C19 C15 C16 115.5(2) . . ?
C14 C15 C16 118.3(2) . . ?
N2 C16 C15 123.0(2) . . ?
N2 C16 C11 116.04(17) . . ?
C15 C16 C11 121.0(2) . . ?
N2 C17 C18 119.1(2) . . ?
N2 C17 C20 118.8(2) . . ?
C18 C17 C20 122.1(2) . . ?
C19 C18 C17 120.8(3) . . ?
C18 C19 C15 121.1(2) . . ?
O2 C21 C22 123.27(18) . . ?
O2 C21 C26 118.3(2) . . ?
C22 C21 C26 118.4(2) . . ?
C23 C22 C21 121.21(19) . . ?
C22 C23 C24 120.2(2) . . ?
C25 C24 C23 119.1(2) . . ?
C25 C24 C27 121.6(2) . . ?
C23 C24 C27 119.4(3) . . ?
C24 C25 C26 121.4(2) . . ?
C25 C26 C21 119.7(2) . . ?
N3 C27 C24 177.0(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
Ga1 O2 1.8511(14) . ?
Ga1 O3 1.8678(15) . ?
Ga1 O1 1.8718(14) . ?
Ga1 N1 2.0836(16) . ?
Ga1 N2 2.0888(17) . ?
N1 C7 1.332(3) . ?
N1 C6 1.368(2) . ?
N2 C17 1.329(3) . ?
N2 C16 1.362(3) . ?
N3 C27 1.138(4) . ?
O1 C1 1.338(2) . ?
O2 C21 1.332(2) . ?
O3 C11 1.343(2) . ?
C1 C2 1.375(3) . ?
C1 C6 1.421(3) . ?
C2 C3 1.403(3) . ?
C3 C4 1.360(4) . ?
C4 C5 1.411(3) . ?
C5 C6 1.407(3) . ?
C5 C9 1.412(3) . ?
C7 C8 1.405(3) . ?
C7 C10 1.492(3) . ?
C8 C9 1.357(3) . ?
C11 C12 1.371(3) . ?
C11 C16 1.420(3) . ?
C12 C13 1.402(3) . ?
C13 C14 1.356(4) . ?
C14 C15 1.406(4) . ?
C15 C19 1.400(4) . ?
C15 C16 1.412(3) . ?
C17 C18 1.418(4) . ?
C17 C20 1.489(4) . ?
C18 C19 1.357(4) . ?
C21 C22 1.393(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.381(4) . ?
C24 C27 1.430(4) . ?
C25 C26 1.386(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ga1 N1 C7 60.00(18) . . . . ?
O3 Ga1 N1 C7 -64.07(18) . . . . ?
O1 Ga1 N1 C7 176.76(19) . . . . ?
N2 Ga1 N1 C7 -120.3(4) . . . . ?
O2 Ga1 N1 C6 -122.07(12) . . . . ?
O3 Ga1 N1 C6 113.85(12) . . . . ?
O1 Ga1 N1 C6 -5.31(12) . . . . ?
N2 Ga1 N1 C6 57.6(5) . . . . ?
O2 Ga1 N2 C17 55.6(2) . . . . ?
O3 Ga1 N2 C17 179.2(2) . . . . ?
O1 Ga1 N2 C17 -61.7(2) . . . . ?
N1 Ga1 N2 C17 -124.1(4) . . . . ?
O2 Ga1 N2 C16 -125.64(13) . . . . ?
O3 Ga1 N2 C16 -2.05(13) . . . . ?
O1 Ga1 N2 C16 117.05(13) . . . . ?
N1 Ga1 N2 C16 54.7(5) . . . . ?
O2 Ga1 O1 C1 98.57(14) . . . . ?
O3 Ga1 O1 C1 -80.36(14) . . . . ?
N1 Ga1 O1 C1 8.19(13) . . . . ?
N2 Ga1 O1 C1 -164.45(14) . . . . ?
O3 Ga1 O2 C21 -31.23(19) . . . . ?
O1 Ga1 O2 C21 149.90(15) . . . . ?
N1 Ga1 O2 C21 -125.49(16) . . . . ?
N2 Ga1 O2 C21 54.56(17) . . . . ?
O2 Ga1 O3 C11 95.05(14) . . . . ?
O1 Ga1 O3 C11 -86.10(14) . . . . ?
N1 Ga1 O3 C11 -169.95(13) . . . . ?
N2 Ga1 O3 C11 3.14(13) . . . . ?
Ga1 O1 C1 C2 170.19(16) . . . . ?
Ga1 O1 C1 C6 -9.9(2) . . . . ?
O1 C1 C2 C3 177.9(2) . . . . ?
C6 C1 C2 C3 -2.1(3) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 1.6(4) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C3 C4 C5 C9 179.4(2) . . . . ?
C7 N1 C6 C5 1.3(3) . . . . ?
Ga1 N1 C6 C5 -176.97(15) . . . . ?
C7 N1 C6 C1 179.87(17) . . . . ?
Ga1 N1 C6 C1 1.64(19) . . . . ?
C4 C5 C6 N1 175.87(18) . . . . ?
C9 C5 C6 N1 -3.6(3) . . . . ?
C4 C5 C6 C1 -2.7(3) . . . . ?
C9 C5 C6 C1 177.88(19) . . . . ?
O1 C1 C6 N1 5.1(3) . . . . ?
C2 C1 C6 N1 -174.95(17) . . . . ?
O1 C1 C6 C5 -176.27(17) . . . . ?
C2 C1 C6 C5 3.7(3) . . . . ?
C6 N1 C7 C8 2.1(3) . . . . ?
Ga1 N1 C7 C8 179.80(15) . . . . ?
C6 N1 C7 C10 -177.65(18) . . . . ?
Ga1 N1 C7 C10 0.1(3) . . . . ?
N1 C7 C8 C9 -3.0(3) . . . . ?
C10 C7 C8 C9 176.8(2) . . . . ?
C7 C8 C9 C5 0.5(3) . . . . ?
C6 C5 C9 C8 2.6(3) . . . . ?
C4 C5 C9 C8 -176.8(2) . . . . ?
Ga1 O3 C11 C12 176.64(16) . . . . ?
Ga1 O3 C11 C16 -3.8(2) . . . . ?
O3 C11 C12 C13 178.6(2) . . . . ?
C16 C11 C12 C13 -1.0(3) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C19 178.9(3) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C17 N2 C16 C15 -0.1(3) . . . . ?
Ga1 N2 C16 C15 -179.08(16) . . . . ?
C17 N2 C16 C11 179.59(19) . . . . ?
Ga1 N2 C16 C11 0.7(2) . . . . ?
C19 C15 C16 N2 -0.4(3) . . . . ?
C14 C15 C16 N2 179.4(2) . . . . ?
C19 C15 C16 C11 179.9(2) . . . . ?
C14 C15 C16 C11 -0.3(3) . . . . ?
O3 C11 C16 N2 1.9(3) . . . . ?
C12 C11 C16 N2 -178.47(18) . . . . ?
O3 C11 C16 C15 -178.36(18) . . . . ?
C12 C11 C16 C15 1.3(3) . . . . ?
C16 N2 C17 C18 0.3(3) . . . . ?
Ga1 N2 C17 C18 178.99(18) . . . . ?
C16 N2 C17 C20 179.3(2) . . . . ?
Ga1 N2 C17 C20 -2.0(4) . . . . ?
N2 C17 C18 C19 0.0(4) . . . . ?
C20 C17 C18 C19 -178.9(3) . . . . ?
C17 C18 C19 C15 -0.6(5) . . . . ?
C14 C15 C19 C18 -179.0(3) . . . . ?
C16 C15 C19 C18 0.8(4) . . . . ?
Ga1 O2 C21 C22 24.2(3) . . . . ?
Ga1 O2 C21 C26 -157.94(17) . . . . ?
O2 C21 C22 C23 175.87(19) . . . . ?
C26 C21 C22 C23 -2.0(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C22 C23 C24 C27 -179.3(2) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C27 C24 C25 C26 178.8(3) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
O2 C21 C26 C25 -176.5(2) . . . . ?
C22 C21 C26 C25 1.4(4) . . . . ?
C25 C24 C27 N3 -128(9) . . . . ?
C23 C24 C27 N3 53(9) . . . . ?
