#------------------------------------------------------------------------------
#$Date: 2015-12-09 16:50:26 +0200 (Wed, 09 Dec 2015) $
#$Revision: 171240 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/70/7037008.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_7037008
loop_
_publ_author_name
'Sevastianova, Tatiana N.'
'Bodensteiner, Michael'
'Maulieva, Albina F.'
'Davydova, Elena I.'
'Virovets, Alexander V.'
'Peresypkina, Eugenia V.'
'Balázs, Gábor'
'Graßl, Christian'
'Seidl, Michael'
'Scheer, Manfred'
'Frenking, Gernot'
'Berezovskaya, Ekaterina A.'
'Kazakov, Igor V.'
'Khoroshilova, Olesya V.'
'Timoshkin, Alexey Y.'
_publ_section_title
;
 Versatile structures of group 13 metal halide complexes with 4,4'-bipy:
 from 1D coordination polymers to 2D and 3D metal-organic frameworks.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              20648
_journal_page_last               20658
_journal_paper_doi               10.1039/c5dt03192c
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C10 H8 Cl3 Ga N2'
_chemical_formula_sum            'C10 H8 Cl3 Ga N2'
_chemical_formula_weight         332.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-09-17
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_audit_update_record
;
2015-09-23 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.5618(4)
_cell_length_b                   19.8375(7)
_cell_length_c                   9.1922(3)
_cell_measurement_reflns_used    12560
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      66.4242
_cell_measurement_theta_min      3.9432
_cell_volume                     2473.00(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Burla et al., 2007)'
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -52.00   27.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5681   38.0000  120.0000 79

  2 omega   23.00   59.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681   38.0000  -60.0000 36

  3 omega   10.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681   77.0000  -60.0000 110

  4 omega  133.00  159.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 26

  5 omega   90.00  167.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -180.0000 77

  6 omega   89.00  120.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  120.0000 31

  7 omega   83.00  112.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000    0.0000 29

  8 omega  136.00  165.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 29

  9 omega   15.00   43.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 28

 10 omega   58.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -60.0000 38

 11 omega   79.00  105.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000 -120.0000 26

 12 omega   69.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000   60.0000 26

 13 omega   21.00   68.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000 -180.0000 47

 14 omega   22.00   75.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -60.0000   78.0000 53

 15 omega   64.00  170.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   77.0000  -60.0000 106

 16 omega   47.00   97.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -79.0000 -143.0000 50

 17 omega   19.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -45.0000    0.0000 58

 18 omega   76.00  115.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -77.0000  -30.0000 39

 19 omega   38.00   64.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -59.0000   41.0000 26

 20 omega   66.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -67.0000  -37.0000 26

 21 omega   30.00  127.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000  -79.0000   -6.0000 97

 22 omega  -75.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.5681   77.0000 -150.0000 112

 23 omega    8.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681   77.0000   90.0000 112

 24 omega    8.00  120.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       41.5681   77.0000 -180.0000 112

 25 omega   66.00  144.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000  -90.0000 78

 26 omega   66.00  168.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       93.5000   45.0000   60.0000 102
;
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0122226000
_diffrn_orient_matrix_UB_12      0.1093603000
_diffrn_orient_matrix_UB_13      -0.0581826000
_diffrn_orient_matrix_UB_21      0.0178080000
_diffrn_orient_matrix_UB_22      0.1230010000
_diffrn_orient_matrix_UB_23      0.0514300000
_diffrn_orient_matrix_UB_31      0.1114834000
_diffrn_orient_matrix_UB_32      -0.0316969000
_diffrn_orient_matrix_UB_33      -0.0013317000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21045
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.625
_diffrn_reflns_theta_max         66.625
_diffrn_reflns_theta_min         3.948
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00168(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0422P)²+2.1417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2135
_reflns_number_total             2183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03192c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7037006--7037016.cif.'
_cod_database_code               7037008
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 97.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C10(H10), C1(H1), C9(H9), C7(H7), C5(H5), C4(H4), C6(H6)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Ga1 Ga 0.24395(2) 0.38258(2) 0.25524(3) 0.01614(14) Uani 1 1 d .
Cl3 Cl 0.18018(4) 0.48215(3) 0.29973(6) 0.02691(18) Uani 1 1 d .
Cl2 Cl 0.16586(4) 0.29357(3) 0.34000(6) 0.02567(17) Uani 1 1 d .
Cl1 Cl 0.38116(4) 0.37246(3) 0.13195(6) 0.02932(18) Uani 1 1 d .
N1 N 0.33287(14) 0.38646(9) 0.4528(2) 0.0176(4) Uani 1 1 d .
C2 C 0.44522(15) 0.32705(11) 0.6085(2) 0.0177(4) Uani 1 1 d .
H2 H 0.4765 0.2858 0.6332 0.021 Uiso 1 1 calc R
C10 C 0.18844(18) 0.35102(11) -0.0679(3) 0.0239(5) Uani 1 1 d .
H10 H 0.2549 0.3361 -0.0735 0.029 Uiso 1 1 calc R
C3 C 0.46464(17) 0.38514(11) 0.6882(2) 0.0177(5) Uani 1 1 d .
C8 C 0.03244(18) 0.36671(11) -0.1851(2) 0.0186(5) Uani 1 1 d .
C1 C 0.38023(16) 0.32988(11) 0.4934(2) 0.0197(5) Uani 1 1 d .
H1 H 0.3682 0.2897 0.4399 0.024 Uiso 1 1 calc R
N2 N 0.15569(15) 0.37599(10) 0.0573(2) 0.0243(4) Uani 1 1 d .
C9 C 0.12984(19) 0.34584(12) -0.1904(3) 0.0281(6) Uani 1 1 d .
H9 H 0.1563 0.3280 -0.2780 0.034 Uiso 1 1 calc R
C7 C -0.00173(18) 0.39235(19) -0.0550(3) 0.0420(8) Uani 1 1 d .
H7 H -0.0683 0.4067 -0.0457 0.050 Uiso 1 1 calc R
C5 C 0.35129(18) 0.44234(12) 0.5300(3) 0.0266(5) Uani 1 1 d .
H5 H 0.3185 0.4829 0.5038 0.032 Uiso 1 1 calc R
C4 C 0.41595(19) 0.44339(12) 0.6461(2) 0.0281(5) Uani 1 1 d .
H4 H 0.4271 0.4843 0.6974 0.034 Uiso 1 1 calc R
C6 C 0.0619(2) 0.3969(2) 0.0610(3) 0.0540(10) Uani 1 1 d .
H6 H 0.0379 0.4160 0.1489 0.065 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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_3
Cl3 Ga1 Cl2 117.80(3) .
Cl1 Ga1 Cl3 120.94(3) .
Cl1 Ga1 Cl2 121.26(3) .
N1 Ga1 Cl3 91.78(5) .
N1 Ga1 Cl2 89.98(5) .
N1 Ga1 Cl1 87.95(5) .
N1 Ga1 N2 178.56(7) .
N2 Ga1 Cl3 89.61(6) .
N2 Ga1 Cl2 89.03(5) .
N2 Ga1 Cl1 91.67(6) .
C1 N1 Ga1 117.74(14) .
C5 N1 Ga1 124.97(15) .
C5 N1 C1 117.00(19) .
C3 C2 H2 120.3 .
C1 C2 H2 120.3 .
C1 C2 C3 119.4(2) .
N2 C10 H10 118.6 .
N2 C10 C9 122.8(2) .
C9 C10 H10 118.6 .
C2 C3 C3 121.64(14) 4_656
C4 C3 C2 117.0(2) .
C4 C3 C3 121.37(14) 4_656
C9 C8 C8 122.5(3) 4_554
C7 C8 C8 119.9(3) 4_554
C7 C8 C9 117.5(2) .
N1 C1 C2 123.5(2) .
N1 C1 H1 118.2 .
C2 C1 H1 118.2 .
C10 N2 Ga1 124.14(16) .
C10 N2 C6 117.0(2) .
C6 N2 Ga1 118.80(17) .
C10 C9 C8 119.8(2) .
C10 C9 H9 120.1 .
C8 C9 H9 120.1 .
C8 C7 H7 120.5 .
C6 C7 C8 119.0(2) .
C6 C7 H7 120.5 .
N1 C5 H5 118.7 .
N1 C5 C4 122.7(2) .
C4 C5 H5 118.7 .
C3 C4 H4 119.8 .
C5 C4 C3 120.4(2) .
C5 C4 H4 119.8 .
N2 C6 C7 123.8(3) .
N2 C6 H6 118.1 .
C7 C6 H6 118.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 Cl3 2.1947(6) .
Ga1 Cl2 2.2014(6) .
Ga1 Cl1 2.1880(6) .
Ga1 N1 2.1813(18) .
Ga1 N2 2.182(2) .
N1 C1 1.346(3) .
N1 C5 1.340(3) .
C2 H2 0.9500 .
C2 C3 1.391(3) .
C2 C1 1.378(3) .
C10 H10 0.9500 .
C10 N2 1.330(3) .
C10 C9 1.382(3) .
C3 C3 1.487(4) 4_656
C3 C4 1.386(3) .
C8 C8 1.483(4) 4_554
C8 C9 1.385(4) .
C8 C7 1.379(4) .
C1 H1 0.9500 .
N2 C6 1.338(4) .
C9 H9 0.9500 .
C7 H7 0.9500 .
C7 C6 1.375(4) .
C5 H5 0.9500 .
C5 C4 1.382(3) .
C4 H4 0.9500 .
C6 H6 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Ga1 N1 C1 C2 174.28(17) . .
Ga1 N1 C5 C4 -173.41(19) . .
Ga1 N2 C6 C7 -177.0(3) . .
N1 C5 C4 C3 -0.4(4) . .
C2 C3 C4 C5 0.1(4) . .
C10 N2 C6 C7 1.7(5) . .
C3 C2 C1 N1 -0.4(3) . .
C3 C3 C4 C5 179.4(3) 4_656 .
C8 C8 C9 C10 175.88(18) 4_554 .
C8 C8 C7 C6 -174.8(3) 4_554 .
C8 C7 C6 N2 -2.0(6) . .
C1 N1 C5 C4 0.3(4) . .
C1 C2 C3 C3 -179.0(2) . 4_656
C1 C2 C3 C4 0.3(3) . .
N2 C10 C9 C8 -0.5(4) . .
C9 C10 N2 Ga1 178.19(19) . .
C9 C10 N2 C6 -0.4(4) . .
C9 C8 C7 C6 1.0(5) . .
C7 C8 C9 C10 0.2(4) . .
C5 N1 C1 C2 0.1(3) . .
