# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga_acetone_1
_database_code_depnum_ccdc_archive 'CCDC 1474487'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            Ga_acetone
_chemical_formula_structural     'C27 H21 Cl2 Ga1 N2 (C3 H6 O1)0.5'
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C27 H21 Cl2 Ga1 N2, (C3 H6 O)0.5'
_chemical_formula_sum            'C28.500 H24 Cl2 Ga1 N2 O0.500'
_chemical_formula_weight         543.138
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41 m d'
_space_group_name_Hall           'I 4bw -2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,1/2+x,1/4+z
4 -y,1/2-x,1/4+z
5 -x,y,z
6 x,-y,z
7 -y,1/2+x,1/4+z
8 y,1/2-x,1/4+z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2+y,1+x,3/4+z
12 1/2-y,1-x,3/4+z
13 1/2-x,1/2+y,1/2+z
14 1/2+x,1/2-y,1/2+z
15 1/2-y,1+x,3/4+z
16 1/2+y,1-x,3/4+z

_cell_length_a                   29.5811(2)
_cell_length_b                   29.5811(2)
_cell_length_c                   5.99453(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5245.45(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 2.06
_pd_char_colour                  yellow
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_F_000             2224.00

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'Rigaku SmartLab'
_diffrn_measurement_device_type  'Rigaku SmartLabGuidance'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_diffrn_measurement_method       2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        4.0000
_pd_meas_2theta_range_max        70.0000
_pd_meas_2theta_range_inc        0.0100
_pd_meas_number_of_points        6601

_reflns_number_total             354
_reflns_limit_h_min              0
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              4
_reflns_d_resolution_high        1.3444
_reflns_d_resolution_low         14.7905
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_solution    'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_refinement  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_publication_material  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_restraints     103
_refine_ls_number_constraints    2
_refine_ls_number_parameters     151
_refine_ls_matrix_type           full
_pd_proc_ls_pref_orient_corr     
;
    Spherical harmonics
    Maximum harmonic order: 4
;
_pd_proc_ls_prof_R_factor        0.0417
_pd_proc_ls_prof_wR_expected     0.0512
_pd_proc_ls_prof_wR_factor       0.0560
_refine_ls_goodness_of_fit_all   1.0864
_refine_ls_shift/su_max          0.0980

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C C 0.017 0.009 2.31000 1.02000 1.58860 0.865000 20.8439 10.2075 0.568700
51.6512 0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Cl Cl 0.347 0.702 11.4604 7.19640 6.25560 1.64550 0.010400 1.16620 18.5194
47.7784 -9.5574
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Ga Ga -1.353 0.776 15.2354 6.70060 4.35910 2.96230 3.06690 0.241200 10.7805
61.4135 1.71890
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
H H 0.000 0.000 0.489918 0.262003 0.196767 0.049879 20.6593 7.74039 49.5519
2.20159 0.001305
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999).
;
N N 0.029 0.018 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975
0.582600 -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
O O 0.046 0.032 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900
32.9089 0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ga1 Ga 0.5 0.26696(7) 0.378016 0.0332(7) Uiso 1
Cl1 Cl 0.5 0.19720(12) 0.4696(9) 0.0332(7) Uiso 1
Cl2 Cl 0.5 0.27558(14) 0.0189(6) 0.0332(7) Uiso 1
O1 O 0.4511(8) 0.4837(10) 0.329(3) 0.0332(7) Uiso 0.25
N1 N 0.4495(2) 0.3006(2) 0.4967(13) 0.0332(7) Uiso 1
C1 C 0.4567(2) 0.3407(3) 0.5820(16) 0.0332(7) Uiso 1
C2 C 0.4188(3) 0.3721(3) 0.6343(16) 0.0332(7) Uiso 1
C3 C 0.3840(3) 0.3781(3) 0.4832(15) 0.0332(7) Uiso 1
C4 C 0.3496(3) 0.4087(3) 0.5287(17) 0.0332(7) Uiso 1
C5 C 0.3504(3) 0.4326(3) 0.7243(17) 0.0332(7) Uiso 1
C6 C 0.4179(3) 0.3952(3) 0.8304(16) 0.0332(7) Uiso 1
C7 C 0.3830(3) 0.4261(3) 0.8800(16) 0.0332(7) Uiso 1
C8 C 0.4078(3) 0.2759(3) 0.5200(17) 0.0332(7) Uiso 1
C9 C 0.3826(3) 0.2773(3) 0.7124(16) 0.0332(7) Uiso 1
C10 C 0.3423(3) 0.2531(3) 0.7337(16) 0.0332(7) Uiso 1
C11 C 0.3278(3) 0.2260(3) 0.5521(18) 0.0332(7) Uiso 1
C12 C 0.3932(3) 0.2499(3) 0.3453(15) 0.0332(7) Uiso 1
C13 C 0.3531(3) 0.2250(3) 0.3630(16) 0.0332(7) Uiso 1
C14 C 0.5 0.3619(4) 0.587(3) 0.0332(7) Uiso 1
C15 C 0.4928(9) 0.4986(7) 0.329(3) 0.0332(7) Uiso 0.25
C16 C 0.5094(14) 0.5361(7) 0.154(4) 0.0332(7) Uiso 0.25
C17 C 0.5309(9) 0.4812(12) 0.510(4) 0.0332(7) Uiso 0.25
H1 H 0.3257(7) 0.4124(7) 0.422(3) 0.0332(7) Uiso 1
H2 H 0.3267(7) 0.4524(7) 0.759(3) 0.0332(7) Uiso 1
H3 H 0.3252(7) 0.2552(7) 0.864(3) 0.0332(7) Uiso 1
H4 H 0.4094(6) 0.2489(7) 0.219(3) 0.0332(7) Uiso 1
H5 H 0.4411(6) 0.3924(7) 0.930(3) 0.0332(7) Uiso 1
H6 H 0.3434(7) 0.2076(7) 0.241(3) 0.0332(7) Uiso 1
H7 H 0.3824(7) 0.4439(7) 1.012(4) 0.0332(7) Uiso 1
H8 H 0.2998(7) 0.2093(7) 0.560(3) 0.0332(7) Uiso 1
H9 H 0.5 0.3914(11) 0.647(13) 0.0332(7) Uiso 1
H10 H 0.3838(6) 0.3627(7) 0.349(3) 0.0332(7) Uiso 1
H11 H 0.3919(7) 0.2949(7) 0.830(3) 0.0332(7) Uiso 1
H12 H 0.521(5) 0.492(8) 0.683(7) 0.0332(7) Uiso 0.25
H13 H 0.565(2) 0.497(7) 0.48(3) 0.0332(7) Uiso 0.25
H14 H 0.487(5) 0.537(6) 0.01(2) 0.0332(7) Uiso 0.25
H15 H 0.544(4) 0.528(4) 0.09(3) 0.0332(7) Uiso 0.25
H16 H 0.510(8) 0.5696(15) 0.236(14) 0.0332(7) Uiso 0.25
H17 H 0.534(6) 0.4438(13) 0.50(3) 0.0332(7) Uiso 0.25
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ga1 Cl1 2.136(4) yes . .
Ga1 Cl2 2.168(4) yes . .
Ga1 N1 1.931(7) yes . .
O1 C15 1.31(3) yes . .
N1 C1 1.311(11) yes . .
N1 C8 1.439(10) yes . .
C1 C2 1.488(11) yes . .
C1 C14 1.426(9) yes . .
C2 C3 1.382(13) yes . .
C2 C6 1.360(13) yes . .
C3 C4 1.389(13) yes . .
C15 C17 1.65(4) yes . .
C4 C5 1.370(14) yes . .
C5 C7 1.357(13) yes . .
C6 C7 1.412(12) yes . .
C8 C9 1.373(13) yes . .
C8 C12 1.368(13) yes . .
C9 C10 1.399(13) yes . .
C10 C11 1.418(14) yes . .
C11 C13 1.358(14) yes . .
C12 C13 1.401(13) yes . .
C15 C16 1.60(3) yes . .
C3 H10 0.92(2) no . .
C4 H1 0.96(2) no . .
C5 H2 0.94(2) no . .
C6 H5 0.91(2) no . .
C7 H7 0.95(2) no . .
C12 H4 0.90(2) no . .
C13 H6 0.94(2) no . .
C14 H9 0.94(4) no . .
C9 H11 0.92(2) no . .
C11 H8 0.97(2) no . .
C16 H14 1.11(14) no . .
C16 H15 1.11(14) no . .
C16 H16 1.11(6) no . .
C10 H3 0.93(2) no . .
C17 H12 1.12(9) no . .
C17 H13 1.12(11) no . .
C17 H17 1.11(5) no . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ga1 N1 C1 119.0(6) yes . . .
Ga1 N1 C8 115.9(7) yes . . .
Cl1 Ga1 Cl2 111.7(2) yes . . .
Cl1 Ga1 N1 113.8(3) yes . . .
Cl2 Ga1 N1 107.8(3) yes . . .
O1 C15 C17 122(3) yes . . .
O1 C15 C16 122(3) yes . . .
N1 C1 C14 123.6(9) yes . . .
N1 C1 C2 121.6(8) yes . . .
N1 C8 C12 118.7(10) yes . . .
N1 C8 C9 122.0(10) yes . . .
C1 N1 C8 124.2(9) yes . . .
C16 C15 C17 116(3) yes . . .
C2 C1 C14 113.5(10) yes . . .
C1 C2 C3 120.2(10) yes . . .
C1 C2 C6 120.6(9) yes . . .
C3 C2 C6 119.2(9) yes . . .
C2 C3 C4 120.1(10) yes . . .
C3 C4 C5 119.5(10) yes . . .
C2 C6 C7 121.4(10) yes . . .
C5 C7 C6 118.0(10) yes . . .
C9 C8 C12 119.3(10) yes . . .
C8 C9 C10 121.6(10) yes . . .
C9 C10 C11 118.5(10) yes . . .
C10 C11 C13 119.1(10) yes . . .
C8 C12 C13 120.3(10) yes . . .
C4 C5 C7 121.8(10) yes . . .
C11 C13 C12 121.2(10) yes . . .
C3 C4 H1 119(2) no . . .
C5 C7 H7 119(2) no . . .
C7 C6 H5 118(2) no . . .
C2 C6 H5 120(2) no . . .
C7 C5 H2 118(2) no . . .
C4 C5 H2 120(2) no . . .
C5 C4 H1 121(2) no . . .
C4 C3 H10 119(2) no . . .
C2 C3 H10 121(2) no . . .
C1 C14 H9 115(2) no . . .
C12 C13 H6 119(2) no . . .
C11 C13 H6 119(2) no . . .
C13 C12 H4 120(2) no . . .
C8 C12 H4 120(2) no . . .
C13 C11 H8 120(2) no . . .
C10 C11 H8 121(2) no . . .
C11 C10 H3 121(2) no . . .
C9 C10 H3 120(2) no . . .
C10 C9 H11 118(2) no . . .
C15 C16 H14 111(12) no . . .
C15 C16 H15 110(10) no . . .
C15 C17 H12 111(13) no . . .
C15 C17 H13 111(13) no . . .
C15 C17 H17 110(12) no . . .
C15 C16 H16 110(8) no . . .
C8 C9 H11 120(2) no . . .
C6 C7 H7 123(2) no . . .
H14 C16 H15 107(17) no . . .
H14 C16 H16 109(14) no . . .
H15 C16 H16 110(17) no . . .
H12 C17 H17 109(18) no . . .
H13 C17 H17 110(16) no . . .
H12 C17 H13 107(16) no . . .
_exptl_crystal_colour            yellow
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga_benzene
_database_code_depnum_ccdc_archive 'CCDC 1474488'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            Ga_benzene
_chemical_formula_structural     'C27 H21 Cl2 Ga1 N2 (C6 H6)0.5'
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C27 H21 Cl2 Ga1 N2, (C6 H6)0.5'
_chemical_formula_sum            'C30 H24 Cl2 Ga1 N2'
_chemical_formula_weight         552.902
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41 m d'
_space_group_name_Hall           'I 4bw -2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,1/2+x,1/4+z
4 -y,1/2-x,1/4+z
5 -x,y,z
6 x,-y,z
7 -y,1/2+x,1/4+z
8 y,1/2-x,1/4+z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2+y,1+x,3/4+z
12 1/2-y,1-x,3/4+z
13 1/2-x,1/2+y,1/2+z
14 1/2+x,1/2-y,1/2+z
15 1/2-y,1+x,3/4+z
16 1/2+y,1-x,3/4+z

_cell_length_a                   29.549(4)
_cell_length_b                   29.549(4)
_cell_length_c                   6.0559(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5287.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 1.81
_pd_char_colour                  yellow
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_F_000             2262.00

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'Rigaku SmartLab'
_diffrn_measurement_device_type  'Rigaku SmartLabGuidance'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_diffrn_measurement_method       2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        3.0000
_pd_meas_2theta_range_max        90.0000
_pd_meas_2theta_range_inc        0.0080
_pd_meas_number_of_points        10876

_reflns_number_total             641
_reflns_limit_h_min              0
_reflns_limit_h_max              27
_reflns_limit_k_min              0
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              5
_reflns_d_resolution_high        1.0897
_reflns_d_resolution_low         14.7743
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      3
_cell_measurement_theta_max      90

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_solution    'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_refinement  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_publication_material  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_restraints     110
_refine_ls_number_constraints    2
_refine_ls_number_parameters     162
_refine_ls_matrix_type           full
_pd_proc_ls_pref_orient_corr     
;
    Spherical harmonics
    Maximum harmonic order: 4
;
_pd_proc_ls_prof_R_factor        0.0410
_pd_proc_ls_prof_wR_expected     0.0571
_pd_proc_ls_prof_wR_factor       0.0550
_refine_ls_goodness_of_fit_all   0.9592
_refine_ls_shift/su_max          0.0020

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C C 0.017 0.009 2.31000 1.02000 1.58860 0.865000 20.8439 10.2075 0.568700
51.6512 0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Cl Cl 0.347 0.702 11.4604 7.19640 6.25560 1.64550 0.010400 1.16620 18.5194
47.7784 -9.5574
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Ga Ga -1.353 0.776 15.2354 6.70060 4.35910 2.96230 3.06690 0.241200 10.7805
61.4135 1.71890
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
H H 0.000 0.000 0.489918 0.262003 0.196767 0.049879 20.6593 7.74039 49.5519
2.20159 0.001305
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999).
;
N N 0.029 0.018 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975
0.582600 -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ga1 Ga 0.5 0.26688(10) 0.379085 0.0331(11) Uiso 1
Cl1 Cl 0.5 0.19672(15) 0.4665(11) 0.0331(11) Uiso 1
Cl2 Cl 0.5 0.27528(18) 0.0253(8) 0.0331(11) Uiso 1
N1 N 0.4504(2) 0.3009(2) 0.5017(16) 0.0331(11) Uiso 1
C1 C 0.5 0.3632(5) 0.591(3) 0.0331(11) Uiso 1
C2 C 0.4575(2) 0.3421(3) 0.5779(18) 0.0331(11) Uiso 1
C3 C 0.4195(3) 0.3713(3) 0.6341(19) 0.0331(11) Uiso 1
C4 C 0.4175(3) 0.3939(4) 0.8274(19) 0.0331(11) Uiso 1
C5 C 0.3805(4) 0.4250(3) 0.8727(18) 0.0331(11) Uiso 1
C6 C 0.3489(3) 0.4308(3) 0.720(2) 0.0331(11) Uiso 1
C7 C 0.3509(3) 0.4085(4) 0.527(2) 0.0331(11) Uiso 1
C8 C 0.3856(4) 0.3783(3) 0.4846(19) 0.0331(11) Uiso 1
C9 C 0.4087(3) 0.2771(3) 0.5182(18) 0.0331(11) Uiso 1
C10 C 0.3845(3) 0.2776(3) 0.7093(18) 0.0331(11) Uiso 1
C11 C 0.3442(3) 0.2526(3) 0.7324(18) 0.0331(11) Uiso 1
C12 C 0.3286(3) 0.2265(3) 0.558(2) 0.0331(11) Uiso 1
C13 C 0.3540(3) 0.2257(3) 0.3650(17) 0.0331(11) Uiso 1
C14 C 0.3948(3) 0.2507(4) 0.3460(17) 0.0331(11) Uiso 1
C15 C 0.474(2) 0.4814(11) 0.249(6) 0.108(10) Uiso 0.25
C16 C 0.519(2) 0.4831(7) 0.194(4) 0.108(10) Uiso 0.25
C17 C 0.5509(19) 0.4989(7) 0.344(8) 0.108(10) Uiso 0.25
C18 C 0.537(2) 0.5131(11) 0.549(6) 0.108(10) Uiso 0.25
C19 C 0.491(2) 0.5114(15) 0.606(4) 0.108(10) Uiso 0.25
C20 C 0.4599(19) 0.4959(16) 0.453(8) 0.108(10) Uiso 0.25
H1 H 0.5 0.3937(13) 0.640(19) 0.0331(11) Uiso 1
H2 H 0.4400(6) 0.3906(7) 0.931(3) 0.0331(11) Uiso 1
H3 H 0.3775(7) 0.4414(7) 1.008(3) 0.0331(11) Uiso 1
H4 H 0.3244(6) 0.4500(6) 0.753(3) 0.0331(11) Uiso 1
H5 H 0.3277(6) 0.4121(7) 0.419(3) 0.0331(11) Uiso 1
H6 H 0.3865(6) 0.3643(7) 0.349(3) 0.0331(11) Uiso 1
H7 H 0.3940(6) 0.2953(7) 0.827(3) 0.0331(11) Uiso 1
H8 H 0.3275(6) 0.2547(7) 0.862(3) 0.0331(11) Uiso 1
H9 H 0.3016(6) 0.2096(7) 0.570(3) 0.0331(11) Uiso 1
H10 H 0.3441(7) 0.2075(7) 0.243(3) 0.0331(11) Uiso 1
H11 H 0.4110(6) 0.2494(7) 0.221(3) 0.0331(11) Uiso 1
H12 H 0.453(3) 0.4709(14) 0.148(10) 0.108(10) Uiso 0.25
H13 H 0.529(3) 0.4735(10) 0.055(6) 0.108(10) Uiso 0.25
H14 H 0.581(2) 0.5 0.306(12) 0.108(10) Uiso 0.25
H15 H 0.558(2) 0.5237(14) 0.650(9) 0.108(10) Uiso 0.25
H16 H 0.482(3) 0.521(2) 0.745(5) 0.108(10) Uiso 0.25
H17 H 0.429(2) 0.495(2) 0.491(12) 0.108(10) Uiso 0.25
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ga1 Cl1 2.140(5) yes . .
Ga1 Cl2 2.157(5) yes . .
Ga1 N1 1.926(7) yes . .
N1 C2 1.318(12) yes . .
N1 C9 1.422(11) yes . .
C1 C2 1.406(10) yes . .
C16 C17 1.38(7) yes . .
C2 C3 1.457(11) yes . .
C3 C4 1.349(16) yes . .
C3 C8 1.365(14) yes . .
C4 C5 1.453(14) yes . .
C5 C6 1.327(16) yes . .
C6 C7 1.343(17) yes . .
C17 C18 1.37(6) yes . .
C7 C8 1.384(14) yes . .
C19 C20 1.39(7) yes . .
C9 C10 1.361(14) yes . .
C9 C14 1.366(14) yes . .
C10 C11 1.409(14) yes . .
C18 C19 1.39(9) yes . .
C11 C12 1.386(16) yes . .
C12 C13 1.389(16) yes . .
C13 C14 1.419(14) yes . .
C15 C16 1.38(10) yes . .
C15 C20 1.38(6) yes . .
C1 H1 0.95(5) no . .
C4 H2 0.92(2) no . .
C5 H3 0.96(2) no . .
C6 H4 0.94(2) no . .
C7 H5 0.95(2) no . .
C8 H6 0.92(2) no . .
C10 H7 0.93(2) no . .
C11 H8 0.93(2) no . .
C12 H9 0.95(2) no . .
C13 H10 0.96(2) no . .
C14 H11 0.90(2) no . .
C16 H13 0.93(5) no . .
C15 H12 0.92(9) no . .
C18 H15 0.93(8) no . .
C17 H14 0.93(8) no . .
C19 H16 0.93(5) no . .
C20 H17 0.93(8) no . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ga1 N1 C2 119.7(6) yes . . .
Ga1 N1 C9 115.3(7) yes . . .
Cl1 Ga1 Cl2 110.9(3) yes . . .
Cl1 Ga1 N1 114.2(4) yes . . .
Cl1 Ga1 N1 114.2(4) yes . . 5_655
Cl2 Ga1 N1 108.8(4) yes . . .
Cl2 Ga1 N1 108.8(4) yes . . 5_655
N1 Ga1 N1 99.1(4) yes . . 5_655
N1 C2 C3 120.5(8) yes . . .
N1 C9 C14 119.3(11) yes . . .
N1 C9 C10 120.7(11) yes . . .
N1 C2 C1 124.9(9) yes . . .
C2 N1 C9 124.7(9) yes . . .
C2 C1 C2 126.7(12) yes . . 5_655
C1 C2 C3 114.3(10) yes . . .
C2 C3 C4 122.0(11) yes . . .
C2 C3 C8 120.0(12) yes . . .
C4 C3 C8 118.0(10) yes . . .
C3 C4 C5 120.6(11) yes . . .
C4 C5 C6 118.7(12) yes . . .
C5 C6 C7 120.8(11) yes . . .
C6 C7 C8 120.6(12) yes . . .
C3 C8 C7 121.3(12) yes . . .
C10 C9 C14 119.8(10) yes . . .
C9 C10 C11 121.6(11) yes . . .
C10 C11 C12 119.7(12) yes . . .
C11 C12 C13 118.2(10) yes . . .
C16 C17 C18 120(6) yes . . .
C12 C13 C14 121.2(11) yes . . .
C9 C14 C13 119.4(11) yes . . .
C17 C18 C19 120(5) yes . . .
C16 C15 C20 120(6) yes . . .
C18 C19 C20 120(4) yes . . .
C15 C16 C17 120(4) yes . . .
C15 C20 C19 120(7) yes . . .
C2 C1 H1 116(3) no . . .
C3 C4 H2 121(2) no . . .
C5 C4 H2 119(2) no . . .
C4 C5 H3 123(2) no . . .
C6 C5 H3 118(2) no . . .
C5 C6 H4 118(2) no . . .
C7 C6 H4 121(2) no . . .
C6 C7 H5 121(2) no . . .
C8 C7 H5 119(2) no . . .
C3 C8 H6 120(2) no . . .
C7 C8 H6 118(2) no . . .
C9 C10 H7 120(2) no . . .
C11 C10 H7 118(2) no . . .
C12 C11 H8 121(2) no . . .
C11 C12 H9 121(2) no . . .
C13 C12 H9 121(2) no . . .
C12 C13 H10 120(2) no . . .
C14 C13 H10 119(2) no . . .
C9 C14 H11 121(2) no . . .
C13 C14 H11 120(2) no . . .
C16 C15 H12 120(7) no . . .
C10 C11 H8 120(2) no . . .
C20 C15 H12 120(10) no . . .
C15 C16 H13 120(8) no . . .
C17 C16 H13 120(11) no . . .
C18 C17 H14 120(8) no . . .
C18 C19 H16 120(8) no . . .
C20 C19 H16 120(9) no . . .
C17 C18 H15 120(8) no . . .
C16 C17 H14 120(8) no . . .
C15 C20 H17 120(8) no . . .
C19 C18 H15 120(6) no . . .
C19 C20 H17 120(8) no . . .
_exptl_crystal_colour            yellow
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga_pyridine_1
_database_code_depnum_ccdc_archive 'CCDC 1474489'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            Ga_pyridine
_chemical_formula_structural     'C27 H21 Cl2 Ga1 N2 (C5 H5 N1)0.5'
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C27 H21 Cl2 Ga1 N2, (C5 H5 N1)0.5'
_chemical_formula_sum            'C29.500 H23.500 Cl2 Ga1 N2.500'
_chemical_formula_weight         553.648
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41 m d'
_space_group_name_Hall           'I 4bw -2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,1/2+x,1/4+z
4 -y,1/2-x,1/4+z
5 -x,y,z
6 x,-y,z
7 -y,1/2+x,1/4+z
8 y,1/2-x,1/4+z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2+y,1+x,3/4+z
12 1/2-y,1-x,3/4+z
13 1/2-x,1/2+y,1/2+z
14 1/2+x,1/2-y,1/2+z
15 1/2-y,1+x,3/4+z
16 1/2+y,1-x,3/4+z

_cell_length_a                   29.526(5)
_cell_length_b                   29.526(5)
_cell_length_c                   6.0428(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5268.2(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 1.74
_pd_char_colour                  yellow
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_F_000             2264.00

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'Rigaku SmartLab'
_diffrn_measurement_device_type  'Rigaku SmartLabGuidance'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_diffrn_measurement_method       2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        4.0000
_pd_meas_2theta_range_max        70.0000
_pd_meas_2theta_range_inc        0.0100
_pd_meas_number_of_points        6601

_reflns_number_total             355
_reflns_limit_h_min              0
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              4
_reflns_d_resolution_high        1.3449
_reflns_d_resolution_low         14.7631
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_solution    'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_refinement  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_publication_material  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_restraints     107
_refine_ls_number_constraints    2
_refine_ls_number_parameters     161
_refine_ls_matrix_type           full
_pd_proc_ls_pref_orient_corr     
;
    Spherical harmonics
    Maximum harmonic order: 4
;
_pd_proc_ls_prof_R_factor        0.0470
_pd_proc_ls_prof_wR_expected     0.0664
_pd_proc_ls_prof_wR_factor       0.0628
_refine_ls_goodness_of_fit_all   0.9397
_refine_ls_shift/su_max          0.0000

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C C 0.017 0.009 2.31000 1.02000 1.58860 0.865000 20.8439 10.2075 0.568700
51.6512 0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Cl Cl 0.347 0.702 11.4604 7.19640 6.25560 1.64550 0.010400 1.16620 18.5194
47.7784 -9.5574
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Ga Ga -1.353 0.776 15.2354 6.70060 4.35910 2.96230 3.06690 0.241200 10.7805
61.4135 1.71890
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
H H 0.000 0.000 0.489918 0.262003 0.196767 0.049879 20.6593 7.74039 49.5519
2.20159 0.001305
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999).
;
N N 0.029 0.018 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975
0.582600 -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ga1 Ga 0.5 0.26793(13) 0.378867 0.0411(15) Uiso 1
Cl1 Cl 0.5 0.1978(2) 0.4673(16) 0.0411(15) Uiso 1
Cl2 Cl 0.5 0.2759(2) 0.0234(11) 0.0411(15) Uiso 1
N1 N 0.4504(3) 0.3020(3) 0.497(2) 0.0411(15) Uiso 1
N2 N 0.4465(16) 0.494(2) 0.316(8) 0.085(15) Uiso 0.25
C1 C 0.5 0.3637(6) 0.592(5) 0.0411(15) Uiso 1
C2 C 0.4571(3) 0.3422(4) 0.576(2) 0.0411(15) Uiso 1
C3 C 0.4184(4) 0.3724(4) 0.633(3) 0.0411(15) Uiso 1
C4 C 0.4174(4) 0.3956(5) 0.827(3) 0.0411(15) Uiso 1
C5 C 0.3807(5) 0.4270(4) 0.875(3) 0.0411(15) Uiso 1
C6 C 0.3479(4) 0.4317(4) 0.718(3) 0.0411(15) Uiso 1
C7 C 0.3496(4) 0.4080(5) 0.524(3) 0.0411(15) Uiso 1
C8 C 0.3854(5) 0.3790(4) 0.484(3) 0.0411(15) Uiso 1
C9 C 0.4087(4) 0.2782(4) 0.517(2) 0.0411(15) Uiso 1
C10 C 0.3835(5) 0.2784(4) 0.711(2) 0.0411(15) Uiso 1
C11 C 0.3430(5) 0.2525(5) 0.730(3) 0.0411(15) Uiso 1
C12 C 0.3292(4) 0.2264(5) 0.554(3) 0.0411(15) Uiso 1
C13 C 0.3540(5) 0.2263(4) 0.364(3) 0.0411(15) Uiso 1
C14 C 0.3948(5) 0.2520(5) 0.345(2) 0.0411(15) Uiso 1
C15 C 0.4576(6) 0.486(3) 0.526(7) 0.085(15) Uiso 0.25
C16 C 0.5 0.495(3) 0.614(4) 0.085(15) Uiso 0.25
C17 C 0.5330(12) 0.512(3) 0.474(8) 0.085(15) Uiso 0.25
C18 C 0.522(3) 0.5210(14) 0.255(7) 0.085(15) Uiso 0.25
C19 C 0.479(3) 0.5110(16) 0.184(6) 0.085(15) Uiso 0.25
H1 H 0.5 0.3947(19) 0.64(3) 0.0411(15) Uiso 1
H2 H 0.4408(9) 0.3927(9) 0.930(5) 0.0411(15) Uiso 1
H3 H 0.3784(9) 0.4434(9) 1.009(5) 0.0411(15) Uiso 1
H4 H 0.3232(9) 0.4514(9) 0.749(5) 0.0411(15) Uiso 1
H5 H 0.3271(9) 0.4115(10) 0.416(5) 0.0411(15) Uiso 1
H6 H 0.3863(9) 0.3640(9) 0.351(5) 0.0411(15) Uiso 1
H7 H 0.3929(9) 0.2955(9) 0.830(4) 0.0411(15) Uiso 1
H8 H 0.3256(9) 0.2538(10) 0.859(5) 0.0411(15) Uiso 1
H9 H 0.3017(8) 0.2091(9) 0.561(5) 0.0411(15) Uiso 1
H10 H 0.3443(9) 0.2084(9) 0.245(5) 0.0411(15) Uiso 1
H11 H 0.4116(9) 0.2509(9) 0.216(4) 0.0411(15) Uiso 1
H12 H 0.4307(11) 0.473(4) 0.630(11) 0.085(15) Uiso 0.25
H13 H 0.5071(13) 0.488(5) 0.786(6) 0.085(15) Uiso 0.25
H14 H 0.5668(13) 0.520(4) 0.535(12) 0.085(15) Uiso 0.25
H15 H 0.546(4) 0.5345(19) 0.140(12) 0.085(15) Uiso 0.25
H16 H 0.469(4) 0.517(3) 0.014(7) 0.085(15) Uiso 0.25
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ga1 Cl1 2.140(8) yes . .
Ga1 Cl2 2.161(7) yes . .
Ga1 N1 1.916(10) yes . .
N1 C2 1.296(16) yes . .
N1 C9 1.422(15) yes . .
N2 C15 1.33(7) yes . .
N2 C19 1.34(8) yes . .
C1 C2 1.420(13) yes . .
C11 C12 1.38(2) yes . .
C2 C3 1.490(16) yes . .
C3 C4 1.36(2) yes . .
C3 C8 1.34(2) yes . .
C4 C5 1.45(2) yes . .
C9 C10 1.39(2) yes . .
C5 C6 1.36(2) yes . .
C9 C14 1.36(2) yes . .
C6 C7 1.36(2) yes . .
C10 C11 1.43(2) yes . .
C7 C8 1.38(2) yes . .
C12 C13 1.36(2) yes . .
C13 C14 1.43(2) yes . .
C15 C16 1.38(3) yes . .
C16 C17 1.39(6) yes . .
C17 C18 1.39(7) yes . .
C18 C19 1.37(10) yes . .
C8 H6 0.92(3) no . .
C10 H7 0.92(3) no . .
C11 H8 0.93(3) no . .
C7 H5 0.94(3) no . .
C16 H13 1.08(5) no . .
C12 H9 0.96(3) no . .
C1 H1 0.95(8) no . .
C17 H14 1.09(6) no . .
C13 H10 0.94(3) no . .
C14 H11 0.92(3) no . .
C4 H2 0.93(3) no . .
C5 H3 0.95(3) no . .
C6 H4 0.95(3) no . .
C18 H15 1.08(11) no . .
C15 H12 1.09(7) no . .
C19 H16 1.09(7) no . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ga1 N1 C2 120.0(9) yes . . .
Ga1 N1 C9 115.7(10) yes . . .
Cl1 Ga1 Cl2 110.7(4) yes . . .
Cl1 Ga1 N1 114.5(5) yes . . .
Cl1 Ga1 N1 114.5(5) yes . . 5_655
Cl2 Ga1 N1 108.3(5) yes . . .
Cl2 Ga1 N1 108.3(5) yes . . 5_655
N1 Ga1 N1 99.8(6) yes . . 5_655
N1 C9 C10 122.0(15) yes . . .
N1 C9 C14 118.7(15) yes . . .
N2 C15 C16 124(5) yes . . .
N1 C2 C1 125.0(13) yes . . .
N1 C2 C3 121.0(12) yes . . .
N2 C19 C18 124(5) yes . . .
C2 N1 C9 123.8(13) yes . . .
C15 N2 C19 117(7) yes . . .
C2 C1 C2 126.1(17) yes . . 5_655
C1 C2 C3 113.6(13) yes . . .
C2 C3 C4 121.2(14) yes . . .
C2 C3 C8 119.3(16) yes . . .
C4 C3 C8 119.4(14) yes . . .
C3 C4 C5 120.6(15) yes . . .
C4 C5 C6 117.2(16) yes . . .
C5 C6 C7 121.1(15) yes . . .
C6 C7 C8 119.9(16) yes . . .
C3 C8 C7 121.7(17) yes . . .
C10 C9 C14 119.1(14) yes . . .
C9 C10 C11 121.0(16) yes . . .
C10 C11 C12 119.2(17) yes . . .
C11 C12 C13 119.6(15) yes . . .
C12 C13 C14 121.3(16) yes . . .
C9 C14 C13 119.8(15) yes . . .
C15 C16 C17 118(4) yes . . .
C16 C17 C18 119(6) yes . . .
C17 C18 C19 119(6) yes . . .
N2 C15 H12 116(5) no . . .
N2 C19 H16 116(11) no . . .
C3 C4 H2 121(3) no . . .
C5 C4 H2 119(3) no . . .
C4 C5 H3 123(3) no . . .
C6 C5 H3 119(3) no . . .
C5 C6 H4 118(3) no . . .
C7 C6 H4 121(3) no . . .
C6 C7 H5 121(3) no . . .
C8 C7 H5 119(3) no . . .
C3 C8 H6 120(3) no . . .
C7 C8 H6 119(3) no . . .
C9 C10 H7 120(3) no . . .
C11 C10 H7 119(3) no . . .
C10 C11 H8 120(3) no . . .
C12 C11 H8 120(3) no . . .
C11 C12 H9 121(3) no . . .
C13 C12 H9 120(3) no . . .
C12 C13 H10 119(3) no . . .
C14 C13 H10 120(3) no . . .
C9 C14 H11 120(3) no . . .
C17 C18 H15 121(10) no . . .
C17 C16 H13 121(4) no . . .
C19 C18 H15 120(8) no . . .
C16 C17 H14 121(7) no . . .
C16 C15 H12 120(7) no . . .
C13 C14 H11 120(3) no . . .
C2 C1 H1 117(4) no . . .
C15 C16 H13 121(6) no . . .
C18 C19 H16 120(9) no . . .
C18 C17 H14 121(8) no . . .
_exptl_crystal_colour            yellow
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga_dioxane_1
_database_code_depnum_ccdc_archive 'CCDC 1474490'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            Ga_dioxane
_chemical_formula_structural     'C27 H21 Cl2 Ga1 N2 (C4 H8 O2)0.5'
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C27 H21 Cl2 Ga1 N2, (C4 H8 O2)0.5'
_chemical_formula_sum            'C29 H25 Cl2 Ga1 N2 O1'
_chemical_formula_weight         558.151
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41 m d'
_space_group_name_Hall           'I 4bw -2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,1/2+x,1/4+z
4 -y,1/2-x,1/4+z
5 -x,y,z
6 x,-y,z
7 -y,1/2+x,1/4+z
8 y,1/2-x,1/4+z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2+y,1+x,3/4+z
12 1/2-y,1-x,3/4+z
13 1/2-x,1/2+y,1/2+z
14 1/2+x,1/2-y,1/2+z
15 1/2-y,1+x,3/4+z
16 1/2+y,1-x,3/4+z

_cell_length_a                   29.637(4)
_cell_length_b                   29.637(4)
_cell_length_c                   5.9954(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5266.0(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 1.65
_pd_char_colour                  yellow
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             2288.00

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'Rigaku SmartLab'
_diffrn_measurement_device_type  'Rigaku SmartLabGuidance'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_diffrn_measurement_method       2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        4.0000
_pd_meas_2theta_range_max        70.0000
_pd_meas_2theta_range_inc        0.0100
_pd_meas_number_of_points        6601

_reflns_number_total             356
_reflns_limit_h_min              0
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              4
_reflns_d_resolution_high        1.3447
_reflns_d_resolution_low         14.8184
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_solution    'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_refinement  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_publication_material  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_restraints     117
_refine_ls_number_constraints    2
_refine_ls_number_parameters     170
_refine_ls_matrix_type           full
_pd_proc_ls_pref_orient_corr     
;
    Spherical harmonics
    Maximum harmonic order: 4
;
_pd_proc_ls_prof_R_factor        0.0485
_pd_proc_ls_prof_wR_expected     0.0649
_pd_proc_ls_prof_wR_factor       0.0640
_refine_ls_goodness_of_fit_all   0.9806
_refine_ls_shift/su_max          0.0940

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C C 0.017 0.009 2.31000 1.02000 1.58860 0.865000 20.8439 10.2075 0.568700
51.6512 0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Cl Cl 0.347 0.702 11.4604 7.19640 6.25560 1.64550 0.010400 1.16620 18.5194
47.7784 -9.5574
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Ga Ga -1.353 0.776 15.2354 6.70060 4.35910 2.96230 3.06690 0.241200 10.7805
61.4135 1.71890
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
H H 0.000 0.000 0.489918 0.262003 0.196767 0.049879 20.6593 7.74039 49.5519
2.20159 0.001305
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999).
;
N N 0.029 0.018 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975
0.582600 -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
O O 0.046 0.032 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900
32.9089 0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ga1 Ga 0.5 0.26466(12) 0.37811 0.0333(17) Uiso 1
Cl1 Cl 0.5 0.1950(2) 0.4649(16) 0.0333(17) Uiso 1
Cl2 Cl 0.5 0.2727(2) 0.0231(10) 0.0333(17) Uiso 1
O1 O 0.5385(15) 0.490(2) 0.412(9) 0.111(15) Uiso 0.25
O2 O 0.4486(15) 0.5168(18) 0.335(9) 0.111(15) Uiso 0.25
N1 N 0.4499(3) 0.2988(3) 0.502(2) 0.0333(17) Uiso 1
C1 C 0.5 0.3591(5) 0.600(4) 0.0333(17) Uiso 1
C2 C 0.4571(3) 0.3390(4) 0.577(3) 0.0333(17) Uiso 1
C3 C 0.4188(4) 0.3698(4) 0.630(3) 0.0333(17) Uiso 1
C4 C 0.4176(4) 0.3924(5) 0.825(3) 0.0333(17) Uiso 1
C5 C 0.3831(5) 0.4238(4) 0.874(2) 0.0333(17) Uiso 1
C6 C 0.3504(4) 0.4309(4) 0.720(3) 0.0333(17) Uiso 1
C7 C 0.3498(4) 0.4083(5) 0.529(3) 0.0333(17) Uiso 1
C8 C 0.3837(5) 0.3775(4) 0.481(3) 0.0333(17) Uiso 1
C9 C 0.4076(4) 0.2753(4) 0.516(3) 0.0333(17) Uiso 1
C10 C 0.3835(5) 0.2758(4) 0.709(2) 0.0333(17) Uiso 1
C11 C 0.3430(5) 0.2512(5) 0.726(3) 0.0333(17) Uiso 1
C12 C 0.3285(4) 0.2252(5) 0.543(3) 0.0333(17) Uiso 1
C13 C 0.3534(5) 0.2244(4) 0.353(3) 0.0333(17) Uiso 1
C14 C 0.3942(5) 0.2499(5) 0.338(3) 0.0333(17) Uiso 1
C15 C 0.5121(19) 0.507(3) 0.590(5) 0.111(15) Uiso 0.25
C16 C 0.475(2) 0.5388(19) 0.500(8) 0.111(15) Uiso 0.25
C17 C 0.476(2) 0.500(2) 0.164(5) 0.111(15) Uiso 0.25
C18 C 0.511(2) 0.4682(17) 0.256(9) 0.111(15) Uiso 0.25
H1 H 0.5 0.386785 0.678463 0.0333(17) Uiso 1
H2 H 0.4408(8) 0.3889(9) 0.927(5) 0.0333(17) Uiso 1
H3 H 0.3821(9) 0.4402(9) 1.009(5) 0.0333(17) Uiso 1
H4 H 0.3264(9) 0.4511(9) 0.757(5) 0.0333(17) Uiso 1
H5 H 0.3263(9) 0.4127(10) 0.424(5) 0.0333(17) Uiso 1
H6 H 0.3834(9) 0.3631(9) 0.345(5) 0.0333(17) Uiso 1
H7 H 0.3899(18) 0.297(2) 0.817(7) 0.0333(17) Uiso 1
H8 H 0.3233(15) 0.257(2) 0.845(8) 0.0333(17) Uiso 1
H9 H 0.3006(17) 0.210(3) 0.548(7) 0.0333(17) Uiso 1
H10 H 0.3470(17) 0.203(2) 0.245(8) 0.0333(17) Uiso 1
H11 H 0.4136(16) 0.245(3) 0.219(9) 0.0333(17) Uiso 1
H12 H 0.535(3) 0.526(4) 0.700(8) 0.111(15) Uiso 0.25
H13 H 0.497(2) 0.480(3) 0.684(10) 0.111(15) Uiso 0.25
H14 H 0.490(3) 0.5695(19) 0.431(13) 0.111(15) Uiso 0.25
H15 H 0.452(3) 0.549(3) 0.633(13) 0.111(15) Uiso 0.25
H16 H 0.493(2) 0.529(3) 0.079(10) 0.111(15) Uiso 0.25
H17 H 0.454(3) 0.483(3) 0.045(9) 0.111(15) Uiso 0.25
H18 H 0.533(3) 0.456(3) 0.125(14) 0.111(15) Uiso 0.25
H19 H 0.494(3) 0.4393(18) 0.334(15) 0.111(15) Uiso 0.25
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ga1 Cl1 2.130(7) yes . .
Ga1 Cl2 2.142(6) yes . .
Ga1 N1 1.945(10) yes . .
O1 C15 1.42(7) yes . .
O1 C18 1.40(8) yes . .
O2 C16 1.42(8) yes . .
O2 C17 1.40(7) yes . .
N1 C2 1.290(16) yes . .
N1 C9 1.437(15) yes . .
C1 C2 1.411(13) yes . .
C10 C11 1.41(2) yes . .
C2 C3 1.493(16) yes . .
C3 C4 1.35(2) yes . .
C3 C8 1.39(2) yes . .
C4 C5 1.413(19) yes . .
C11 C12 1.41(2) yes . .
C5 C6 1.35(2) yes . .
C9 C10 1.36(2) yes . .
C6 C7 1.32(2) yes . .
C9 C14 1.37(2) yes . .
C7 C8 1.390(19) yes . .
C12 C13 1.36(2) yes . .
C13 C14 1.43(2) yes . .
C15 C16 1.54(9) yes . .
C17 C18 1.51(8) yes . .
C5 H3 0.94(3) no . .
C6 H4 0.95(3) no . .
C7 H5 0.95(3) no . .
C15 H12 1.10(10) no . .
C15 H13 1.10(11) no . .
C8 H6 0.92(3) no . .
C10 H7 0.92(6) no . .
C16 H14 1.10(9) no . .
C16 H15 1.09(10) no . .
C11 H8 0.93(5) no . .
C1 H1 0.945(18) no . .
C12 H9 0.95(6) no . .
C4 H2 0.93(3) no . .
C13 H10 0.93(6) no . .
C14 H11 0.93(5) no . .
C17 H16 1.10(10) no . .
C17 H17 1.10(9) no . .
C18 H18 1.09(11) no . .
C18 H19 1.10(9) no . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ga1 N1 C2 119.1(9) yes . . .
Ga1 N1 C9 115.9(10) yes . . .
Cl1 Ga1 Cl2 110.6(4) yes . . .
Cl1 Ga1 N1 114.3(5) yes . . .
Cl2 Ga1 N1 108.7(5) yes . . .
O2 C16 C15 111(6) yes . . .
O1 C15 C16 111(5) yes . . .
O2 C17 C18 110(5) yes . . .
O1 C18 C17 111(6) yes . . .
N1 C9 C10 120.4(15) yes . . .
N1 C9 C14 118.2(15) yes . . .
N1 C2 C1 125.1(12) yes . . .
N1 C2 C3 120.8(12) yes . . .
C15 O1 C18 110(6) yes . . .
C16 O2 C17 111(6) yes . . .
C2 N1 C9 124.9(13) yes . . .
C1 C2 C3 113.9(13) yes . . .
C2 C3 C4 120.4(14) yes . . .
C2 C3 C8 122.3(16) yes . . .
C4 C3 C8 117.2(14) yes . . .
C3 C4 C5 121.7(15) yes . . .
C4 C5 C6 118.6(17) yes . . .
C5 C6 C7 121.1(15) yes . . .
C6 C7 C8 120.3(16) yes . . .
C3 C8 C7 121.0(16) yes . . .
C10 C9 C14 121.2(15) yes . . .
C9 C10 C11 120.4(16) yes . . .
C10 C11 C12 119.0(17) yes . . .
C11 C12 C13 120.0(15) yes . . .
C12 C13 C14 120.2(16) yes . . .
C9 C14 C13 119.2(16) yes . . .
O2 C16 H14 110(7) no . . .
O2 C16 H15 106(8) no . . .
O1 C15 H12 107(8) no . . .
O1 C15 H13 110(10) no . . .
O1 C18 H18 107(9) no . . .
O1 C18 H19 110(8) no . . .
O2 C17 H16 110(8) no . . .
O2 C17 H17 107(8) no . . .
C15 C16 H14 109(8) no . . .
C15 C16 H15 111(7) no . . .
C18 C17 H16 109(7) no . . .
C18 C17 H17 111(9) no . . .
C2 C1 H1 114.6(10) no . . .
C3 C4 H2 120(3) no . . .
C5 C4 H2 118(3) no . . .
C4 C5 H3 123(3) no . . .
C6 C5 H3 119(3) no . . .
C5 C6 H4 118(3) no . . .
C7 C6 H4 121(3) no . . .
C6 C7 H5 121(3) no . . .
C8 C7 H5 119(3) no . . .
C3 C8 H6 120(3) no . . .
C7 C8 H6 119(3) no . . .
C9 C10 H7 120(5) no . . .
C11 C10 H7 118(5) no . . .
C10 C11 H8 120(6) no . . .
C12 C11 H8 120(5) no . . .
C11 C12 H9 120(4) no . . .
C13 C12 H9 119(5) no . . .
C12 C13 H10 119(5) no . . .
C14 C13 H10 120(5) no . . .
C9 C14 H11 120(5) no . . .
C13 C14 H11 120(6) no . . .
C16 C15 H12 111(11) no . . .
C16 C15 H13 109(7) no . . .
C17 C18 H18 111(8) no . . .
C17 C18 H19 109(8) no . . .
H16 C17 H17 109(7) no . . .
H14 C16 H15 109(9) no . . .
H18 C18 H19 109(8) no . . .
H12 C15 H13 109(8) no . . .
_exptl_crystal_colour            yellow
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga_THF
_database_code_depnum_ccdc_archive 'CCDC 1474491'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            Ga_THF
_chemical_formula_structural     'C27 H21 Cl2 Ga N2 (C4 H8 O)0.5'
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C27 H21 Cl2 Ga N2, (C4 H8 O)0.5'
_chemical_formula_sum            'C29 H25 Cl2 Ga N2 O0.5'
_chemical_formula_weight         550.151
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41 m d'
_space_group_name_Hall           'I 4bw -2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,1/2+x,1/4+z
4 -y,1/2-x,1/4+z
5 -x,y,z
6 x,-y,z
7 -y,1/2+x,1/4+z
8 y,1/2-x,1/4+z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2+y,1+x,3/4+z
12 1/2-y,1-x,3/4+z
13 1/2-x,1/2+y,1/2+z
14 1/2+x,1/2-y,1/2+z
15 1/2-y,1+x,3/4+z
16 1/2+y,1-x,3/4+z

_cell_length_a                   29.6117(3)
_cell_length_b                   29.6117(3)
_cell_length_c                   6.01011(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5270.00(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 1.91
_pd_char_colour                  yellow
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_F_000             2256.00

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'Rigaku SmartLab'
_diffrn_measurement_device_type  'Rigaku SmartLabGuidance'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.540593
_diffrn_measurement_method       2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        5.0000
_pd_meas_2theta_range_max        70.0000
_pd_meas_2theta_range_inc        0.0100
_pd_meas_number_of_points        6501

_reflns_number_total             356
_reflns_limit_h_min              0
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              0
_reflns_limit_l_max              4
_reflns_d_resolution_high        1.3442
_reflns_d_resolution_low         14.8059
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.3.1.0 (Rigaku, 2014)'
_computing_structure_solution    'PDXL Version 2.3.1.0 (Rigaku, 2014)'
_computing_structure_refinement  'PDXL Version 2.3.1.0 (Rigaku, 2014)'
_computing_publication_material  'PDXL Version 2.3.1.0 (Rigaku, 2014)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_restraints     101
_refine_ls_number_constraints    2
_refine_ls_number_parameters     144
_refine_ls_matrix_type           full
_pd_proc_ls_pref_orient_corr     
;
    Spherical harmonics
    Maximum harmonic order: 4
;
_pd_proc_ls_prof_R_factor        0.0213
_pd_proc_ls_prof_wR_expected     0.0234
_pd_proc_ls_prof_wR_factor       0.0281
_refine_ls_goodness_of_fit_all   1.1934
_refine_ls_shift/su_max          0.0010

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C C 0.017 0.009 2.31000 1.02000 1.58860 0.865000 20.8439 10.2075 0.568700
51.6512 0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Cl Cl 0.347 0.702 11.4604 7.19640 6.25560 1.64550 0.010400 1.16620 18.5194
47.7784 -9.5574
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Ga Ga -1.353 0.776 15.2354 6.70060 4.35910 2.96230 3.06690 0.241200 10.7805
61.4135 1.71890
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
H H 0.000 0.000 0.489918 0.262003 0.196767 0.049879 20.6593 7.74039 49.5519
2.20159 0.001305
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999).
;
N N 0.029 0.018 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975
0.582600 -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
O O 0.046 0.032 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900
32.9089 0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ga1 Ga 0.5 0.26592(5) 0.378286 0.0295(3) Uiso 1
Cl1 Cl 0.5 0.27402(10) 0.0227(5) 0.0295(3) Uiso 1
Cl2 Cl 0.5 0.19625(8) 0.4697(7) 0.0295(3) Uiso 1
O1 O 0.4809(9) 0.5189(8) 0.159(3) 0.090(8) Uiso 0.25
N1 N 0.44935(16) 0.29894(18) 0.5000(11) 0.0295(3) Uiso 1
C1 C 0.45621(15) 0.3388(2) 0.5827(13) 0.0295(3) Uiso 1
C2 C 0.5 0.3607(3) 0.588(2) 0.0295(3) Uiso 1
C3 C 0.40759(19) 0.2748(2) 0.5183(12) 0.0295(3) Uiso 1
C4 C 0.3933(2) 0.2492(2) 0.3437(12) 0.0295(3) Uiso 1
C5 C 0.3528(2) 0.2246(2) 0.3607(12) 0.0295(3) Uiso 1
C6 C 0.32769(18) 0.2248(2) 0.5525(15) 0.0295(3) Uiso 1
C7 C 0.3418(2) 0.2516(2) 0.7301(13) 0.0295(3) Uiso 1
C8 C 0.3826(2) 0.27573(19) 0.7122(12) 0.0295(3) Uiso 1
C9 C 0.41821(18) 0.37062(18) 0.6352(12) 0.0295(3) Uiso 1
C10 C 0.3850(2) 0.37697(19) 0.4844(13) 0.0295(3) Uiso 1
C11 C 0.3505(2) 0.4075(2) 0.5248(13) 0.0295(3) Uiso 1
C12 C 0.3502(2) 0.43112(19) 0.7265(13) 0.0295(3) Uiso 1
C13 C 0.3832(2) 0.42518(19) 0.8819(12) 0.0295(3) Uiso 1
C14 C 0.41806(18) 0.3941(2) 0.8300(12) 0.0295(3) Uiso 1
C15 C 0.4566(9) 0.4968(16) 0.337(4) 0.090(8) Uiso 0.25
C16 C 0.4847(11) 0.498(2) 0.542(3) 0.090(8) Uiso 0.25
C17 C 0.5298(10) 0.5139(14) 0.468(4) 0.090(8) Uiso 0.25
C18 C 0.5228(12) 0.5328(7) 0.244(4) 0.090(8) Uiso 0.25
H1 H 0.5 0.3914(7) 0.628(12) 0.0295(3) Uiso 1
H2 H 0.4100(4) 0.2480(5) 0.215(2) 0.0295(3) Uiso 1
H3 H 0.3428(5) 0.2076(5) 0.240(2) 0.0295(3) Uiso 1
H4 H 0.3002(4) 0.2086(5) 0.559(3) 0.0295(3) Uiso 1
H5 H 0.3249(5) 0.2528(5) 0.861(2) 0.0295(3) Uiso 1
H6 H 0.3922(5) 0.2928(5) 0.832(2) 0.0295(3) Uiso 1
H7 H 0.3856(4) 0.3617(5) 0.350(2) 0.0295(3) Uiso 1
H8 H 0.3272(4) 0.4111(5) 0.419(3) 0.0295(3) Uiso 1
H9 H 0.3264(5) 0.4512(4) 0.760(2) 0.0295(3) Uiso 1
H10 H 0.3821(5) 0.4416(5) 1.015(2) 0.0295(3) Uiso 1
H11 H 0.4410(4) 0.3901(5) 0.932(2) 0.0295(3) Uiso 1
H12 H 0.4284(10) 0.512(3) 0.362(7) 0.090(8) Uiso 0.25
H13 H 0.451(2) 0.4658(19) 0.296(8) 0.090(8) Uiso 0.25
H14 H 0.4719(14) 0.519(4) 0.648(7) 0.090(8) Uiso 0.25
H15 H 0.4868(17) 0.468(3) 0.607(12) 0.090(8) Uiso 0.25
H16 H 0.5410(19) 0.537(2) 0.568(6) 0.090(8) Uiso 0.25
H17 H 0.5506(15) 0.4888(19) 0.462(8) 0.090(8) Uiso 0.25
H18 H 0.524(2) 0.5652(8) 0.251(8) 0.090(8) Uiso 0.25
H19 H 0.5466(11) 0.522(2) 0.146(5) 0.090(8) Uiso 0.25
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ga1 Cl1 2.150(3) yes . .
Ga1 Cl2 2.135(3) yes . .
Ga1 N1 1.934(5) yes . .
Ga1 N1 1.934(5) yes . 5_655
O1 C18 1.40(4) yes . .
N1 C1 1.297(8) yes . .
N1 C3 1.433(8) yes . .
C15 O1 1.44(4) yes . .
C1 C2 1.450(6) yes . .
C1 C9 1.501(8) yes . .
C11 C12 1.400(11) yes . .
C3 C4 1.361(10) yes . .
C3 C8 1.380(10) yes . .
C4 C5 1.407(9) yes . .
C15 C16 1.49(3) yes . .
C5 C6 1.371(11) yes . .
C9 C14 1.361(10) yes . .
C10 C11 1.385(9) yes . .
C9 C10 1.350(9) yes . .
C16 C17 1.48(5) yes . .
C13 C14 1.419(9) yes . .
C7 C8 1.409(9) yes . .
C6 C7 1.394(11) yes . .
C12 C13 1.362(10) yes . .
C17 C18 1.47(4) yes . .
C2 H1 0.94(3) no . .
C4 H2 0.921(15) no . .
C5 H3 0.931(15) no . .
C16 H14 0.97(9) no . .
C16 H15 0.97(10) no . .
C6 H4 0.945(14) no . .
C7 H5 0.932(16) no . .
C8 H6 0.923(15) no . .
C10 H7 0.924(15) no . .
C11 H8 0.944(16) no . .
C12 H9 0.944(14) no . .
C13 H10 0.935(15) no . .
C14 H11 0.922(15) no . .
C15 H12 0.96(6) no . .
C17 H16 0.97(6) no . .
C17 H17 0.97(6) no . .
C15 H13 0.96(7) no . .
C18 H18 0.96(3) no . .
C18 H19 0.97(5) no . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ga1 N1 C1 118.9(4) yes . . .
Ga1 N1 C3 116.5(5) yes . . .
Cl1 Ga1 Cl2 111.31(18) yes . . .
Cl1 Ga1 N1 108.6(3) yes . . .
Cl1 Ga1 N1 108.6(3) yes . . 5_655
Cl2 Ga1 N1 113.0(3) yes . . .
Cl2 Ga1 N1 113.0(3) yes . . 5_655
O1 C18 C17 110(3) yes . . .
N1 C1 C2 123.7(6) yes . . .
N1 C3 C8 121.1(7) yes . . .
N1 C3 C4 119.1(7) yes . . .
N1 C1 C9 122.3(6) yes . . .
C15 O1 C18 108(2) yes . . .
C1 N1 C3 124.0(6) yes . . .
C16 C15 O1 109(3) yes . . .
C2 C1 C9 112.7(6) yes . . .
C4 C3 C8 119.7(7) yes . . .
C3 C4 C5 119.8(8) yes . . .
C12 C13 C14 117.0(8) yes . . .
C11 C12 C13 121.7(7) yes . . .
C10 C11 C12 118.8(8) yes . . .
C9 C10 C11 120.7(8) yes . . .
C10 C9 C14 120.2(7) yes . . .
C1 C9 C14 120.2(7) yes . . .
C1 C9 C10 119.5(7) yes . . .
C3 C8 C7 120.9(8) yes . . .
C6 C7 C8 119.2(8) yes . . .
C9 C14 C13 121.5(7) yes . . .
C15 C16 C17 105(2) yes . . .
C5 C6 C7 118.9(7) yes . . .
C16 C17 C18 105(3) yes . . .
C4 C5 C6 121.4(8) yes . . .
O1 C18 H18 109(5) no . . .
O1 C18 H19 109(4) no . . .
O1 C15 H12 110(7) no . . .
O1 C15 H13 110(5) no . . .
C1 C2 H1 116.0(14) no . . .
C1 C2 H1 116.0(14) no 5_655 . .
C3 C4 H2 120.1(14) no . . .
C5 C4 H2 120.0(14) no . . .
C4 C5 H3 119.5(14) no . . .
C6 C5 H3 119.0(14) no . . .
C5 C6 H4 120.0(16) no . . .
C7 C6 H4 120.9(15) no . . .
C6 C7 H5 120.4(14) no . . .
C8 C7 H5 120.4(14) no . . .
C3 C8 H6 120.4(14) no . . .
C7 C8 H6 118.7(14) no . . .
C9 C10 H7 120.1(13) no . . .
C11 C10 H7 119.2(14) no . . .
C10 C11 H8 119.7(15) no . . .
C12 C11 H8 121.4(14) no . . .
C11 C12 H9 120.2(14) no . . .
C13 C12 H9 118.0(15) no . . .
C12 C13 H10 119.7(14) no . . .
C9 C14 H11 120.2(14) no . . .
C13 C14 H11 118.3(14) no . . .
C16 C15 H12 110(5) no . . .
C16 C15 H13 110(6) no . . .
C14 C13 H10 123.3(14) no . . .
C15 C16 H15 110(8) no . . .
C15 C16 H14 110(6) no . . .
C17 C18 H19 109(4) no . . .
C17 C18 H18 109(5) no . . .
C16 C17 H16 110(5) no . . .
C16 C17 H17 110(6) no . . .
C18 C17 H16 110(6) no . . .
C18 C17 H17 110(5) no . . .
H15 C16 C17 110(5) no . . .
H14 C16 C17 110(7) no . . .
H16 C17 H17 110(6) no . . .
H18 C18 H19 109(6) no . . .
H14 C16 H15 110(9) no . . .
H12 C15 H13 110(9) no . . .
_exptl_crystal_colour            yellow
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga_pristine
_database_code_depnum_ccdc_archive 'CCDC 1474492'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            Ga_pristine
_chemical_formula_structural     'C27 H21 Cl2 Ga1 N2'
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C27 H21 Cl2 Ga1 N2'
_chemical_formula_sum            'C27 H21 Cl2 Ga1 N2'
_chemical_formula_weight         514.098
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2-y,1/2+z
3 -x,-y,-z
4 -1/2-x,-1/2+y,-1/2-z

_cell_length_a                   11.2990(3)
_cell_length_b                   12.8774(3)
_cell_length_c                   17.2581(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.6884(5)
_cell_angle_gamma                90
_cell_volume                     2417.54(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 1.05
_pd_char_colour                  yellow
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             1048.00

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'Rigaku SmartLab'
_diffrn_measurement_device_type  'Rigaku SmartLabGuidance'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_diffrn_measurement_method       2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        4.0000
_pd_meas_2theta_range_max        70.0000
_pd_meas_2theta_range_inc        0.0100
_pd_meas_number_of_points        6601

_reflns_number_total             1048
_reflns_limit_h_min              0
_reflns_limit_h_max              8
_reflns_limit_k_min              0
_reflns_limit_k_max              9
_reflns_limit_l_min              -12
_reflns_limit_l_max              12
_reflns_d_resolution_high        1.3444
_reflns_d_resolution_low         10.4939
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_solution    'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_refinement  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_publication_material  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_restraints     144
_refine_ls_number_constraints    2
_refine_ls_number_parameters     204
_refine_ls_matrix_type           full
_pd_proc_ls_pref_orient_corr     
;
    Spherical harmonics
    Maximum harmonic order: 2
;
_pd_proc_ls_prof_R_factor        0.0243
_pd_proc_ls_prof_wR_expected     0.0220
_pd_proc_ls_prof_wR_factor       0.0317
_refine_ls_goodness_of_fit_all   1.4272
_refine_ls_shift/su_max          0.0000

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C C 0.017 0.009 2.31000 1.02000 1.58860 0.865000 20.8439 10.2075 0.568700
51.6512 0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Cl Cl 0.347 0.702 11.4604 7.19640 6.25560 1.64550 0.010400 1.16620 18.5194
47.7784 -9.5574
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Ga Ga -1.353 0.776 15.2354 6.70060 4.35910 2.96230 3.06690 0.241200 10.7805
61.4135 1.71890
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
H H 0.000 0.000 0.489918 0.262003 0.196767 0.049879 20.6593 7.74039 49.5519
2.20159 0.001305
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999).
;
N N 0.029 0.018 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975
0.582600 -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ga1 Ga 0.61301(16) 0.47752(18) 0.37025(12) 0.0589(12) Uiso 1
Cl1 Cl 0.4192(3) 0.5000(3) 0.35621(17) 0.0589(12) Uiso 1
Cl2 Cl 0.6593(3) 0.5075(3) 0.2593(2) 0.0589(12) Uiso 1
N1 N 0.6645(10) 0.3428(7) 0.4185(6) 0.0589(12) Uiso 1
N2 N 0.7112(9) 0.5680(7) 0.4496(6) 0.0589(12) Uiso 1
C1 C 0.8015(13) 0.4240(9) 0.5356(6) 0.0589(12) Uiso 1
C2 C 0.7409(11) 0.3384(7) 0.4909(6) 0.0589(12) Uiso 1
C3 C 0.7874(10) 0.5294(7) 0.5167(6) 0.0589(12) Uiso 1
C4 C 0.7790(10) 0.2338(7) 0.5321(6) 0.0589(12) Uiso 1
C5 C 0.7687(10) 0.2189(7) 0.6092(7) 0.0589(12) Uiso 1
C6 C 0.7942(10) 0.1278(9) 0.6465(5) 0.0589(12) Uiso 1
C7 C 0.8432(9) 0.0491(7) 0.6078(7) 0.0589(12) Uiso 1
C8 C 0.8602(10) 0.0610(8) 0.5324(7) 0.0589(12) Uiso 1
C9 C 0.8291(10) 0.1553(9) 0.4922(5) 0.0589(12) Uiso 1
C10 C 0.5982(10) 0.2539(8) 0.3771(7) 0.0589(12) Uiso 1
C11 C 0.5176(11) 0.2035(9) 0.4117(5) 0.0589(12) Uiso 1
C12 C 0.4522(10) 0.1160(9) 0.3737(7) 0.0589(12) Uiso 1
C13 C 0.4623(9) 0.0911(8) 0.2977(7) 0.0589(12) Uiso 1
C14 C 0.5404(10) 0.1457(9) 0.2622(5) 0.0589(12) Uiso 1
C15 C 0.6030(9) 0.2294(8) 0.3006(7) 0.0589(12) Uiso 1
C16 C 0.8618(10) 0.6025(9) 0.5798(6) 0.0589(12) Uiso 1
C17 C 0.9890(11) 0.5926(7) 0.6112(6) 0.0589(12) Uiso 1
C18 C 1.0555(8) 0.6626(10) 0.6671(6) 0.0589(12) Uiso 1
C19 C 0.9952(10) 0.7396(8) 0.6957(6) 0.0589(12) Uiso 1
C20 C 0.8695(11) 0.7452(7) 0.6726(7) 0.0589(12) Uiso 1
C21 C 0.8036(8) 0.6784(9) 0.6100(7) 0.0589(12) Uiso 1
C22 C 0.7132(10) 0.6762(7) 0.4301(7) 0.0589(12) Uiso 1
C23 C 0.8139(9) 0.7220(8) 0.4178(7) 0.0589(12) Uiso 1
C24 C 0.8072(9) 0.8266(9) 0.3921(6) 0.0589(12) Uiso 1
C25 C 0.7048(11) 0.8831(7) 0.3846(7) 0.0589(12) Uiso 1
C26 C 0.6027(9) 0.8353(9) 0.3976(6) 0.0589(12) Uiso 1
C27 C 0.6047(9) 0.7317(9) 0.4156(7) 0.0589(12) Uiso 1
H1 H 0.844(5) 0.4085(16) 0.5942(16) 0.028(12) Uiso 1
H2 H 0.729(2) 0.2752(16) 0.6359(13) 0.028(12) Uiso 1
H3 H 0.781(2) 0.1174(18) 0.7039(13) 0.028(12) Uiso 1
H4 H 0.867(2) -0.0184(16) 0.6373(13) 0.028(12) Uiso 1
H5 H 0.897(2) -0.0002(17) 0.5027(13) 0.028(12) Uiso 1
H6 H 0.841(2) 0.1664(17) 0.4320(12) 0.028(12) Uiso 1
H7 H 0.513(2) 0.2230(18) 0.4688(12) 0.028(12) Uiso 1
H8 H 0.393(2) 0.0743(18) 0.4007(14) 0.028(12) Uiso 1
H9 H 0.414(2) 0.0286(17) 0.2687(13) 0.028(12) Uiso 1
H10 H 0.549(2) 0.1261(19) 0.2057(13) 0.028(12) Uiso 1
H11 H 0.663(2) 0.2683(17) 0.2738(14) 0.028(12) Uiso 1
H12 H 1.0352(19) 0.5385(17) 0.5899(13) 0.028(12) Uiso 1
H13 H 1.1498(19) 0.6540(18) 0.6879(14) 0.028(12) Uiso 1
H14 H 1.045(2) 0.7867(17) 0.7412(13) 0.028(12) Uiso 1
H15 H 0.824(2) 0.8026(17) 0.6940(14) 0.028(12) Uiso 1
H16 H 0.7116(19) 0.6844(18) 0.5902(14) 0.028(12) Uiso 1
H17 H 0.892(2) 0.6791(17) 0.4210(14) 0.028(12) Uiso 1
H18 H 0.887(2) 0.8624(18) 0.3835(15) 0.028(12) Uiso 1
H19 H 0.701(2) 0.9615(16) 0.3695(14) 0.028(12) Uiso 1
H20 H 0.5202(19) 0.8774(17) 0.3911(15) 0.028(12) Uiso 1
H21 H 0.527(2) 0.6975(17) 0.4267(14) 0.028(12) Uiso 1
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ga1 Cl1 2.156(4) yes . .
Ga1 Cl2 2.152(5) yes . .
Ga1 N1 1.943(9) yes . .
Ga1 N2 1.909(9) yes . .
N1 C2 1.314(13) yes . .
N1 C10 1.447(13) yes . .
N2 C3 1.337(13) yes . .
N2 C22 1.436(13) yes . .
C1 C2 1.412(14) yes . .
C1 C3 1.395(15) yes . .
C20 C21 1.424(14) yes . .
C2 C4 1.530(13) yes . .
C3 C16 1.512(14) yes . .
C4 C5 1.380(17) yes . .
C4 C9 1.424(15) yes . .
C5 C6 1.332(15) yes . .
C22 C23 1.348(16) yes . .
C6 C7 1.407(16) yes . .
C22 C27 1.382(15) yes . .
C7 C8 1.374(17) yes . .
C23 C24 1.414(16) yes . .
C8 C9 1.395(15) yes . .
C24 C25 1.342(16) yes . .
C25 C26 1.378(17) yes . .
C10 C11 1.377(17) yes . .
C10 C15 1.373(17) yes . .
C11 C12 1.408(16) yes . .
C26 C27 1.368(16) yes . .
C12 C13 1.385(18) yes . .
C13 C14 1.393(17) yes . .
C14 C15 1.360(15) yes . .
C16 C17 1.398(15) yes . .
C16 C21 1.357(16) yes . .
C17 C18 1.384(14) yes . .
C18 C19 1.369(16) yes . .
C19 C20 1.369(16) yes . .
C1 H1 1.01(3) no . .
C5 H2 1.02(3) no . .
C6 H3 1.05(3) no . .
C7 H4 1.01(2) no . .
C8 H5 1.08(3) no . .
C9 H6 1.09(2) no . .
C11 H7 1.03(2) no . .
C12 H8 1.06(3) no . .
C20 H15 1.03(3) no . .
C21 H16 1.01(2) no . .
C14 H10 1.04(3) no . .
C17 H12 1.00(3) no . .
C15 H11 1.04(3) no . .
C23 H17 1.03(2) no . .
C18 H13 1.03(2) no . .
C24 H18 1.06(3) no . .
C13 H9 1.02(2) no . .
C25 H19 1.04(2) no . .
C19 H14 1.03(2) no . .
C26 H20 1.06(2) no . .
C27 H21 1.04(3) no . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ga1 N1 C2 119.3(8) yes . . .
Ga1 N1 C10 116.1(8) yes . . .
Ga1 N2 C22 117.8(8) yes . . .
Ga1 N2 C3 120.5(9) yes . . .
Cl1 Ga1 Cl2 111.09(18) yes . . .
Cl1 Ga1 N1 110.2(5) yes . . .
Cl1 Ga1 N2 112.0(5) yes . . .
Cl2 Ga1 N1 115.1(5) yes . . .
Cl2 Ga1 N2 107.2(5) yes . . .
N1 Ga1 N2 100.9(5) yes . . .
N2 C3 C1 124.8(11) yes . . .
N2 C3 C16 119.7(11) yes . . .
N2 C22 C27 118.3(12) yes . . .
N1 C10 C11 118.3(12) yes . . .
N1 C10 C15 120.4(13) yes . . .
N1 C2 C1 125.6(11) yes . . .
N1 C2 C4 120.7(10) yes . . .
N2 C22 C23 121.9(12) yes . . .
C2 N1 C10 123.6(11) yes . . .
C3 N2 C22 121.1(10) yes . . .
C2 C1 C3 128.6(11) yes . . .
C7 C8 C9 119.1(12) yes . . .
C11 C10 C15 120.7(11) yes . . .
C1 C2 C4 113.5(10) yes . . .
C1 C3 C16 115.5(10) yes . . .
C2 C4 C5 119.0(11) yes . . .
C2 C4 C9 119.9(11) yes . . .
C5 C4 C9 121.0(11) yes . . .
C4 C5 C6 121.6(13) yes . . .
C11 C12 C13 117.3(13) yes . . .
C6 C7 C8 122.9(11) yes . . .
C3 C16 C17 122.4(12) yes . . .
C4 C9 C8 117.2(11) yes . . .
C12 C13 C14 121.6(11) yes . . .
C13 C14 C15 119.6(13) yes . . .
C10 C15 C14 120.0(13) yes . . .
C3 C16 C21 119.5(10) yes . . .
C17 C16 C21 118.1(11) yes . . .
C5 C6 C7 117.8(13) yes . . .
C17 C18 C19 119.6(11) yes . . .
C18 C19 C20 120.8(11) yes . . .
C19 C20 C21 118.5(13) yes . . .
C23 C24 C25 121.2(13) yes . . .
C16 C21 C20 121.2(11) yes . . .
C16 C17 C18 121.3(12) yes . . .
C10 C11 C12 120.0(13) yes . . .
C23 C22 C27 119.4(11) yes . . .
C22 C23 C24 119.3(11) yes . . .
C24 C25 C26 118.6(12) yes . . .
C25 C26 C27 120.6(12) yes . . .
C22 C27 C26 120.3(12) yes . . .
C3 C1 H1 115(2) no . . .
C13 C14 H10 122(2) no . . .
C15 C14 H10 119(2) no . . .
C4 C5 H2 120(2) no . . .
C10 C15 H11 121(2) no . . .
C14 C15 H11 119(2) no . . .
C11 C12 H8 121(2) no . . .
C6 C5 H2 118(2) no . . .
C5 C6 H3 120(2) no . . .
C7 C6 H3 122(2) no . . .
C16 C17 H12 120(2) no . . .
C18 C17 H12 118(2) no . . .
C6 C7 H4 118(2) no . . .
C17 C18 H13 119(2) no . . .
C19 C18 H13 121(2) no . . .
C8 C7 H4 119(2) no . . .
C18 C19 H14 119(2) no . . .
C20 C19 H14 120(2) no . . .
C7 C8 H5 123(2) no . . .
C4 C9 H6 122(2) no . . .
C21 C20 H15 120(2) no . . .
C8 C9 H6 120(2) no . . .
C16 C21 H16 119(2) no . . .
C20 C21 H16 119(2) no . . .
C10 C11 H7 120(2) no . . .
C12 C11 H7 119(2) no . . .
C9 C8 H5 118(2) no . . .
C13 C12 H8 122(2) no . . .
C22 C23 H17 120(2) no . . .
C24 C23 H17 120(2) no . . .
C19 C20 H15 121(2) no . . .
C23 C24 H18 119(2) no . . .
C25 C24 H18 120(2) no . . .
C2 C1 H1 115(2) no . . .
C24 C25 H19 121(2) no . . .
C26 C25 H19 120(2) no . . .
C12 C13 H9 118(2) no . . .
C25 C26 H20 120(2) no . . .
C27 C26 H20 119(2) no . . .
C14 C13 H9 120(2) no . . .
C22 C27 H21 120(2) no . . .
C26 C27 H21 119(2) no . . .
_exptl_crystal_colour            yellow
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ga_furan_2
_database_code_depnum_ccdc_archive 'CCDC 1474493'
_audit_update_record             
;
2016-04-16 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_name_systematic        
;
    ?
;
_chemical_name_common            Ga_furan
_chemical_formula_structural     'C27 H21 Cl2 Ga1 N2 (C4 H4 O)0.5'
_chemical_formula_analytical     ?
_chemical_formula_moiety         'C27 H21 Cl2 Ga1 N2, (C4 H4 O)0.5'
_chemical_formula_sum            'C29 H23 Cl2 Ga1 N2 O0.500'
_chemical_formula_weight         545.132
_chemical_melting_point          ?
_chemical_compound_source        ?

#==============================================================================
# CRYSTAL DATA

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41 m d'
_space_group_name_Hall           'I 4bw -2'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 y,1/2+x,1/4+z
4 -y,1/2-x,1/4+z
5 -x,y,z
6 x,-y,z
7 -y,1/2+x,1/4+z
8 y,1/2-x,1/4+z
9 1/2+x,1/2+y,1/2+z
10 1/2-x,1/2-y,1/2+z
11 1/2+y,1+x,3/4+z
12 1/2-y,1-x,3/4+z
13 1/2-x,1/2+y,1/2+z
14 1/2+x,1/2-y,1/2+z
15 1/2-y,1+x,3/4+z
16 1/2+y,1-x,3/4+z

_cell_length_a                   29.5356(7)
_cell_length_b                   29.5356(7)
_cell_length_c                   5.99455(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5229.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    298
_rigaku_reference_intensity_ratio 1.93
_pd_char_colour                  yellow
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_F_000             2228.00

#==============================================================================
# EXPERIMENTAL DATA

_computing_data_collection       'Rigaku SmartLab'
_diffrn_measurement_device_type  'Rigaku SmartLabGuidance'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.540593
_diffrn_measurement_method       2θ
_diffrn_ambient_temperature      298

_pd_meas_2theta_range_min        4.0000
_pd_meas_2theta_range_max        70.0000
_pd_meas_2theta_range_inc        0.0100
_pd_meas_number_of_points        6601

_reflns_number_total             353
_reflns_limit_h_min              0
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              4
_reflns_d_resolution_high        1.3432
_reflns_d_resolution_low         14.7678
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      4
_cell_measurement_theta_max      70

#==============================================================================
# REFINEMENT DATA

_computing_cell_refinement       'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_solution    'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_structure_refinement  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_publication_material  'PDXL Version 2.4.2.0 (Rigaku, 2015)'
_computing_molecular_graphics    ?
_refine_special_details          
;
;
_pd_calc_method                  'Rietveld Refinement'
_refine_ls_weighting_scheme      sigma
_refine_ls_structure_factor_coef Fsqd
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_restraints     101
_refine_ls_number_constraints    2
_refine_ls_number_parameters     151
_refine_ls_matrix_type           full
_pd_proc_ls_pref_orient_corr     
;
    Spherical harmonics
    Maximum harmonic order: 4
;
_pd_proc_ls_prof_R_factor        0.0404
_pd_proc_ls_prof_wR_expected     0.0512
_pd_proc_ls_prof_wR_factor       0.0536
_refine_ls_goodness_of_fit_all   1.0409
_refine_ls_shift/su_max          0.0000

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C C 0.017 0.009 2.31000 1.02000 1.58860 0.865000 20.8439 10.2075 0.568700
51.6512 0.215600
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Cl Cl 0.347 0.702 11.4604 7.19640 6.25560 1.64550 0.010400 1.16620 18.5194
47.7784 -9.5574
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
Ga Ga -1.353 0.776 15.2354 6.70060 4.35910 2.96230 3.06690 0.241200 10.7805
61.4135 1.71890
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
H H 0.000 0.000 0.489918 0.262003 0.196767 0.049879 20.6593 7.74039 49.5519
2.20159 0.001305
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999).
;
N N 0.029 0.018 12.2126 3.13220 2.01250 1.16630 0.005700 9.89330 28.9975
0.582600 -11.529
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;
O O 0.046 0.032 3.04850 2.28680 1.54630 0.867000 13.2771 5.70110 0.323900
32.9089 0.250800
;
    International Tables for Crystallography Vol. C, Table 6.1.1.4 (1999),
    and KEK Report 88-14, 1-136.
;

#==============================================================================
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
Ga1 Ga 0.5 0.26856(8) 0.378013 0.0337(9) Uiso 1
Cl1 Cl 0.5 0.27705(15) 0.0222(7) 0.0337(9) Uiso 1
Cl2 Cl 0.5 0.19897(13) 0.4705(10) 0.0337(9) Uiso 1
O1 O 0.4678(8) 0.4825(9) 0.395(5) 0.047(9) Uiso 0.25
N1 N 0.4496(2) 0.3019(2) 0.4996(16) 0.0337(9) Uiso 1
C1 C 0.5 0.3646(5) 0.590(3) 0.0337(9) Uiso 1
C2 C 0.4567(2) 0.3427(3) 0.5786(19) 0.0337(9) Uiso 1
C3 C 0.4179(3) 0.3734(3) 0.6343(19) 0.0337(9) Uiso 1
C4 C 0.4183(3) 0.3964(4) 0.8288(18) 0.0337(9) Uiso 1
C5 C 0.3830(4) 0.4282(3) 0.8828(18) 0.0337(9) Uiso 1
C6 C 0.3482(3) 0.4328(3) 0.7243(19) 0.0337(9) Uiso 1
C7 C 0.3492(3) 0.4093(3) 0.5278(19) 0.0337(9) Uiso 1
C8 C 0.3839(3) 0.3798(3) 0.4833(18) 0.0337(9) Uiso 1
C9 C 0.4079(3) 0.2774(3) 0.5235(19) 0.0337(9) Uiso 1
C10 C 0.3832(4) 0.2786(3) 0.7140(18) 0.0337(9) Uiso 1
C11 C 0.3420(3) 0.2546(3) 0.7367(18) 0.0337(9) Uiso 1
C12 C 0.3286(3) 0.2269(3) 0.559(2) 0.0337(9) Uiso 1
C13 C 0.3535(3) 0.2260(3) 0.3674(17) 0.0337(9) Uiso 1
C14 C 0.3934(3) 0.2514(3) 0.3489(17) 0.0337(9) Uiso 1
C15 C 0.4952(12) 0.4941(13) 0.568(3) 0.047(9) Uiso 0.25
C16 C 0.5383(11) 0.5 0.496(5) 0.047(9) Uiso 0.25
C17 C 0.5374(11) 0.4929(13) 0.261(5) 0.047(9) Uiso 0.25
C18 C 0.4937(12) 0.4824(9) 0.210(3) 0.047(9) Uiso 0.25
H1 H 0.5 0.3965(8) 0.58(2) 0.0337(9) Uiso 1
H2 H 0.4421(7) 0.3936(8) 0.927(4) 0.0337(9) Uiso 1
H3 H 0.3819(7) 0.4449(8) 1.017(4) 0.0337(9) Uiso 1
H4 H 0.3235(7) 0.4530(8) 0.758(4) 0.0337(9) Uiso 1
H5 H 0.3252(7) 0.4120(8) 0.423(4) 0.0337(9) Uiso 1
H6 H 0.3838(7) 0.3646(8) 0.352(4) 0.0337(9) Uiso 1
H7 H 0.3924(7) 0.2963(8) 0.829(4) 0.0337(9) Uiso 1
H8 H 0.3251(7) 0.2563(8) 0.868(4) 0.0337(9) Uiso 1
H9 H 0.3008(7) 0.2104(8) 0.567(4) 0.0337(9) Uiso 1
H10 H 0.3433(7) 0.2088(8) 0.246(4) 0.0337(9) Uiso 1
H11 H 0.4103(7) 0.2495(8) 0.224(4) 0.0337(9) Uiso 1
H12 H 0.4793(18) 0.496(2) 0.729(5) 0.047(9) Uiso 0.25
H13 H 0.5668(15) 0.5095(12) 0.595(9) 0.047(9) Uiso 0.25
H14 H 0.5652(15) 0.495(2) 0.147(8) 0.047(9) Uiso 0.25
H15 H 0.4765(18) 0.4740(16) 0.057(6) 0.047(9) Uiso 0.25
#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ga1 Cl1 2.148(4) yes . .
Ga1 Cl2 2.129(5) yes . .
Ga1 N1 1.928(8) yes . .
O1 C15 1.36(4) yes . .
O1 C18 1.35(4) yes . .
N1 C2 1.309(12) yes . .
N1 C9 1.438(11) yes . .
C1 C2 1.436(10) yes . .
C7 C8 1.373(14) yes . .
C2 C3 1.498(12) yes . .
C3 C4 1.351(15) yes . .
C3 C8 1.365(14) yes . .
C4 C5 1.440(14) yes . .
C9 C10 1.355(15) yes . .
C5 C6 1.407(15) yes . .
C10 C11 1.413(14) yes . .
C6 C7 1.367(16) yes . .
C9 C14 1.366(15) yes . .
C11 C12 1.400(15) yes . .
C12 C13 1.363(15) yes . .
C13 C14 1.403(14) yes . .
C15 C16 1.35(5) yes . .
C16 C17 1.42(4) yes . .
C17 C18 1.36(5) yes . .
C14 H11 0.90(2) no . .
C7 H5 0.95(2) no . .
C8 H6 0.91(3) no . .
C15 H12 1.08(4) no . .
C5 H3 0.95(3) no . .
C10 H7 0.91(2) no . .
C16 H13 1.07(6) no . .
C1 H1 0.95(3) no . .
C11 H8 0.93(3) no . .
C4 H2 0.92(2) no . .
C12 H9 0.96(2) no . .
C17 H14 1.07(6) no . .
C6 H4 0.96(2) no . .
C13 H10 0.94(2) no . .
C18 H15 1.07(5) no . .
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ga1 N1 C2 119.0(7) yes . . .
Ga1 N1 C9 116.2(7) yes . . .
Cl1 Ga1 Cl2 111.8(3) yes . . .
Cl1 Ga1 N1 108.4(4) yes . . .
Cl1 Ga1 N1 108.4(4) yes . . 5_655
Cl2 Ga1 N1 113.3(4) yes . . .
Cl2 Ga1 N1 113.3(4) yes . . 5_655
O1 C18 C17 111(3) yes . . .
O1 C15 C16 111(3) yes . . .
N1 Ga1 N1 101.0(4) yes . . 5_655
N1 C9 C10 122.2(11) yes . . .
N1 C9 C14 118.3(11) yes . . .
N1 C2 C1 125.0(10) yes . . .
N1 C2 C3 121.1(9) yes . . .
C15 O1 C18 107(3) yes . . .
C2 N1 C9 124.3(10) yes . . .
C2 C1 C2 126.1(12) yes . . 5_655
C1 C2 C3 113.4(10) yes . . .
C2 C3 C4 119.4(10) yes . . .
C2 C3 C8 119.9(11) yes . . .
C4 C3 C8 120.6(10) yes . . .
C3 C4 C5 121.1(11) yes . . .
C4 C5 C6 116.2(11) yes . . .
C5 C6 C7 121.1(10) yes . . .
C6 C7 C8 120.4(11) yes . . .
C3 C8 C7 120.6(12) yes . . .
C10 C9 C14 119.5(11) yes . . .
C9 C10 C11 122.1(11) yes . . .
C10 C11 C12 117.5(11) yes . . .
C11 C12 C13 120.1(11) yes . . .
C12 C13 C14 120.5(11) yes . . .
C16 C17 C18 106(3) yes . . .
C9 C14 C13 120.2(11) yes . . .
C15 C16 C17 106(3) yes . . .
O1 C15 H12 116(5) no . . .
O1 C18 H15 116(5) no . . .
C16 C17 H14 127(5) no . . .
C18 C17 H14 127(5) no . . .
C16 C15 H12 134(5) no . . .
C2 C1 H1 116.4(16) no . . .
C3 C4 H2 121(2) no . . .
C5 C4 H2 118(2) no . . .
C4 C5 H3 124(2) no . . .
C6 C5 H3 120(2) no . . .
C5 C6 H4 118(2) no . . .
C7 C6 H4 121(2) no . . .
C6 C7 H5 121(2) no . . .
C8 C7 H5 119(2) no . . .
C3 C8 H6 121(2) no . . .
C7 C8 H6 119(2) no . . .
C9 C10 H7 120(2) no . . .
C11 C10 H7 118(2) no . . .
C10 C11 H8 121(2) no . . .
C12 C11 H8 121(2) no . . .
C11 C12 H9 120(2) no . . .
C13 C12 H9 119(2) no . . .
C12 C13 H10 120(2) no . . .
C14 C13 H10 120(2) no . . .
C9 C14 H11 120(2) no . . .
C13 C14 H11 120(2) no . . .
C15 C16 H13 127(5) no . . .
C17 C18 H15 134(5) no . . .
C17 C16 H13 127(5) no . . .
_exptl_crystal_colour            yellow
_exptl_crystal_preparation       Luminescent
