#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:48:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180016 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/10/7031037.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_7031037
loop_
_publ_author_name
'Dauer, David-R'
'Stalke, Dietmar'
_publ_section_title
;
 Heterocyclic substituted methanides as promising alternatives to the
 ubiquitous nacnac ligand.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14432
_journal_page_last               14439
_journal_paper_doi               10.1039/c4dt01008f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C17 H15 Ga N2 S2'
_chemical_formula_sum            'C17 H15 Ga N2 S2'
_chemical_formula_weight         381.15
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.446(3)
_cell_length_b                   15.177(3)
_cell_length_c                   6.929(2)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.647
_cell_measurement_theta_min      2.335
_cell_volume                     1624.3(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex II with D8-Goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            40129
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         23.681
_diffrn_reflns_theta_min         2.081
_diffrn_source                   'INCOATEC Ag Microsource'
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.266
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.268
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2580
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0251
_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)+(0.0070P)²+2.2382P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2463
_reflns_number_total             2580
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt01008f2.cif
_cod_data_source_block           ddauer_8
_cod_depositor_comments
'Adding full bibliography for 7031030--7031038.cif.'
_cod_database_code               7031037
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.673
_shelx_estimated_absorpt_t_max   0.777
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ga1 Ga 0.32913(2) 0.7500 0.44953(3) 0.00983(6) Uani 1 2 d DS TU P
C1 C 0.49487(14) 0.7500 0.7591(3) 0.0147(4) Uani 1 2 d S TU P
H1 H 0.5466 0.7500 0.8333 0.018 Uiso 1 2 calc R U P
S1 S 0.50162(3) 0.57195(3) 0.80688(6) 0.01752(9) Uani 1 1 d . U .
N1 N 0.39173(8) 0.65468(8) 0.59023(18) 0.0122(2) Uani 1 1 d . U .
C2 C 0.45934(9) 0.66907(10) 0.7081(2) 0.0125(3) Uani 1 1 d . U .
C3 C 0.42500(11) 0.50973(11) 0.6830(2) 0.0164(3) Uani 1 1 d . U .
C4 C 0.41384(12) 0.41881(11) 0.6820(3) 0.0219(3) Uani 1 1 d . U .
H4 H 0.4508 0.3815 0.7550 0.026 Uiso 1 1 calc R U .
C5 C 0.34733(13) 0.38425(11) 0.5717(3) 0.0247(4) Uani 1 1 d . U .
H5 H 0.3382 0.3224 0.5697 0.030 Uiso 1 1 calc R U .
C9 C 0.20776(14) 0.7500 0.5365(3) 0.0154(4) Uani 1 2 d DS TU P
H9A H 0.1728 0.7857 0.4481 0.023 Uiso 0.5 1 calc R U P
H9B H 0.2043 0.7748 0.6668 0.023 Uiso 0.5 1 calc R U P
H9C H 0.1857 0.6894 0.5378 0.023 Uiso 0.5 1 calc R U P
C8 C 0.37174(10) 0.56543(10) 0.5739(2) 0.0138(3) Uani 1 1 d . U .
C7 C 0.30521(11) 0.52969(11) 0.4623(2) 0.0176(3) Uani 1 1 d . U .
H7 H 0.2687 0.5667 0.3873 0.021 Uiso 1 1 calc R U .
C6 C 0.29339(12) 0.43906(11) 0.4630(3) 0.0216(3) Uani 1 1 d . U .
H6 H 0.2480 0.4139 0.3887 0.026 Uiso 1 1 calc R U .
C10 C 0.36790(16) 0.7500 0.1796(3) 0.0186(4) Uani 1 2 d DS TU P
H10A H 0.3313 0.7101 0.1040 0.028 Uiso 0.5 1 calc R U P
H10B H 0.4282 0.7301 0.1731 0.028 Uiso 0.5 1 calc R U P
H10C H 0.3635 0.8098 0.1269 0.028 Uiso 0.5 1 calc R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0019 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0826 0.0763 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.3179 1.0589 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C10 Ga1 C9 125.57(10) . .
C10 Ga1 N1 108.52(6) . 7_575
C9 Ga1 N1 108.18(6) . 7_575
C10 Ga1 N1 108.52(6) . .
C9 Ga1 N1 108.18(6) . .
N1 Ga1 N1 92.99(8) 7_575 .
C2 C1 C2 124.0(2) . 7_575
C2 C1 H1 118.0 . .
C2 C1 H1 118.0 7_575 .
C3 S1 C2 90.60(8) . .
C2 N1 C8 112.29(13) . .
C2 N1 Ga1 123.78(11) . .
C8 N1 Ga1 123.92(10) . .
N1 C2 C1 127.20(15) . .
N1 C2 S1 112.99(11) . .
C1 C2 S1 119.78(12) . .
C4 C3 C8 121.55(16) . .
C4 C3 S1 128.70(14) . .
C8 C3 S1 109.75(12) . .
C5 C4 C3 118.08(16) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
C4 C5 C6 120.98(16) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
Ga1 C9 H9A 109.5 . .
Ga1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Ga1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N1 C8 C7 125.84(14) . .
N1 C8 C3 114.38(14) . .
C7 C8 C3 119.79(15) . .
C6 C7 C8 118.69(16) . .
C6 C7 H7 120.7 . .
C8 C7 H7 120.7 . .
C7 C6 C5 120.90(17) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
Ga1 C10 H10A 109.5 . .
Ga1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Ga1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ga1 C10 1.964(2) .
Ga1 C9 1.969(2) .
Ga1 N1 1.9945(13) 7_575
Ga1 N1 1.9945(13) .
C1 C2 1.3909(19) .
C1 C2 1.3909(19) 7_575
C1 H1 0.9500 .
S1 C3 1.7404(18) .
S1 C2 1.7514(16) .
N1 C2 1.3436(19) .
N1 C8 1.3938(19) .
C3 C4 1.391(2) .
C3 C8 1.401(2) .
C4 C5 1.384(3) .
C4 H4 0.9500 .
C5 C6 1.397(3) .
C5 H5 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C8 C7 1.396(2) .
C7 C6 1.388(2) .
C7 H7 0.9500 .
C6 H6 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
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
C8 N1 C2 C1 -178.60(17) .
Ga1 N1 C2 C1 2.9(2) .
C8 N1 C2 S1 -0.36(16) .
Ga1 N1 C2 S1 -178.90(7) .
C2 C1 C2 N1 6.5(3) 7_575
C2 C1 C2 S1 -171.60(13) 7_575
C3 S1 C2 N1 0.19(12) .
C3 S1 C2 C1 178.58(15) .
C2 S1 C3 C4 179.46(17) .
C2 S1 C3 C8 0.02(12) .
C8 C3 C4 C5 -0.9(3) .
S1 C3 C4 C5 179.70(14) .
C3 C4 C5 C6 0.5(3) .
C2 N1 C8 C7 -179.91(15) .
Ga1 N1 C8 C7 -1.4(2) .
C2 N1 C8 C3 0.38(19) .
Ga1 N1 C8 C3 178.93(10) .
C4 C3 C8 N1 -179.72(15) .
S1 C3 C8 N1 -0.23(17) .
C4 C3 C8 C7 0.6(2) .
S1 C3 C8 C7 -179.96(12) .
N1 C8 C7 C6 -179.48(16) .
C3 C8 C7 C6 0.2(2) .
C8 C7 C6 C5 -0.6(3) .
C4 C5 C6 C7 0.2(3) .
