#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:07:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179468 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/65/4336574.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_4336574
loop_
_publ_author_name
'Clare Bakewell'
'Andrew J. P. White'
'Nicholas J. Long'
'Charlotte K. Williams'
_publ_section_title
;
 8-Quinolinolato Gallium Complexes: Iso-selective Initiators for
 rac-Lactide Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12561
_journal_page_last               12567
_journal_paper_doi               10.1021/ic4016756
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C20 H12 Cl5 Ga N2 O2'
_chemical_formula_sum            'C20 H12 Cl5 Ga N2 O2'
_chemical_formula_weight         559.29
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4413(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6742(3)
_cell_length_b                   7.35125(10)
_cell_length_c                   16.3025(3)
_cell_measurement_reflns_used    5761
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.8274
_cell_measurement_theta_min      2.9995
_cell_volume                     2097.06(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11756
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         32.90
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.971
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.657
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) 
(compiled Jan 20 2011,15:58:25) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0317P)²+0.9406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0643
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                3174
_reflns_number_total             3588
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4016756_si_002_1.cif
_cod_data_source_block           2a
_cod_database_code               4336574
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
Ga Ga 0.5000 0.30155(3) 0.2500 0.01838(6) Uani 1 2 d S
Cl1 Cl 0.5000 0.59966(8) 0.2500 0.04335(16) Uani 1 2 d S
N1 N 0.48851(6) 0.27274(15) 0.11739(7) 0.0169(2) Uani 1 1 d .
C2 C 0.43237(7) 0.31690(18) 0.04348(9) 0.0187(2) Uani 1 1 d .
C3 C 0.44262(8) 0.29637(18) -0.03795(8) 0.0208(3) Uani 1 1 d .
H3A H 0.4020 0.3264 -0.0904 0.025 Uiso 1 1 calc R
C4 C 0.51036(8) 0.23375(18) -0.04212(8) 0.0195(2) Uani 1 1 d .
H4A H 0.5168 0.2209 -0.0971 0.023 Uiso 1 1 calc R
C5 C 0.57051(7) 0.18842(17) 0.03572(8) 0.0164(2) Uani 1 1 d .
C6 C 0.64344(8) 0.12251(18) 0.04153(8) 0.0193(2) Uani 1 1 d .
Cl6 Cl 0.66375(2) 0.09479(5) -0.05373(2) 0.02670(8) Uani 1 1 d .
C7 C 0.69719(8) 0.07851(19) 0.12066(9) 0.0220(3) Uani 1 1 d .
H7A H 0.7457 0.0342 0.1233 0.026 Uiso 1 1 calc R
C8 C 0.68074(8) 0.0987(2) 0.19807(9) 0.0211(3) Uani 1 1 d .
Cl8 Cl 0.75055(2) 0.04510(6) 0.29710(2) 0.03442(10) Uani 1 1 d .
C9 C 0.61148(7) 0.16377(18) 0.19778(8) 0.0182(2) Uani 1 1 d .
C10 C 0.55615(7) 0.20823(17) 0.11457(8) 0.0160(2) Uani 1 1 d .
C11 C 0.35924(8) 0.3899(2) 0.04817(10) 0.0260(3) Uani 1 1 d .
H11A H 0.3410 0.3096 0.0847 0.039 Uiso 1 1 calc R
H11B H 0.3209 0.3959 -0.0109 0.039 Uiso 1 1 calc R
H11C H 0.3679 0.5120 0.0738 0.039 Uiso 1 1 calc R
O12 O 0.59391(6) 0.18783(14) 0.26914(6) 0.0241(2) 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'
Cl Cl 0.1484 0.1585 '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
O12 Ga O12 126.83(7) 2_655 .
O12 Ga N1 83.09(4) 2_655 2_655
O12 Ga N1 91.74(4) . 2_655
O12 Ga N1 91.74(4) 2_655 .
O12 Ga N1 83.09(4) . .
N1 Ga N1 168.47(6) 2_655 .
O12 Ga Cl1 116.58(3) 2_655 .
O12 Ga Cl1 116.58(3) . .
N1 Ga Cl1 95.77(3) 2_655 .
N1 Ga Cl1 95.77(3) . .
C2 N1 C10 119.97(11) . .
C2 N1 Ga 132.04(9) . .
C10 N1 Ga 107.79(8) . .
N1 C2 C3 120.10(12) . .
N1 C2 C11 119.08(12) . .
C3 C2 C11 120.82(12) . .
C4 C3 C2 120.84(12) . .
C3 C4 C5 119.60(11) . .
C10 C5 C4 116.81(11) . .
C10 C5 C6 117.32(11) . .
C4 C5 C6 125.87(11) . .
C7 C6 C5 121.01(11) . .
C7 C6 Cl6 119.91(10) . .
C5 C6 Cl6 119.07(10) . .
C6 C7 C8 120.18(12) . .
C9 C8 C7 122.17(12) . .
C9 C8 Cl8 118.88(10) . .
C7 C8 Cl8 118.93(10) . .
O12 C9 C8 124.27(12) . .
O12 C9 C10 118.98(11) . .
C8 C9 C10 116.76(11) . .
N1 C10 C5 122.66(11) . .
N1 C10 C9 114.78(11) . .
C5 C10 C9 122.56(11) . .
C9 O12 Ga 114.75(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga O12 1.8680(10) 2_655
Ga O12 1.8680(10) .
Ga N1 2.1073(10) 2_655
Ga N1 2.1073(10) .
Ga Cl1 2.1915(6) .
N1 C2 1.3319(17) .
N1 C10 1.3649(16) .
C2 C3 1.4139(18) .
C2 C11 1.4939(18) .
C3 C4 1.3701(19) .
C4 C5 1.4097(18) .
C5 C10 1.4094(16) .
C5 C6 1.4172(18) .
C6 C7 1.3682(19) .
C6 Cl6 1.7345(13) .
C7 C8 1.4069(18) .
C8 C9 1.3775(18) .
C8 Cl8 1.7294(14) .
C9 O12 1.3263(15) .
C9 C10 1.4267(17) .
