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#$Date: 2025-07-06 18:21:21 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/87/7718786.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_7718786
loop_
_publ_author_name
'Pavard, Paul-Alexis'
'Pugliese, Eva'
'Coutancier, Damien'
'Albin, Valérie'
'Casaretto, Nicolas'
'Bourcier, Sophie'
'Lair, Virginie'
'Ringuede, Armelle'
'Auffrant, Audrey'
'Schneider, Nathanaelle'
_publ_section_title
;
 Relationship between molecular structures and thermogravimetric
 properties of gallium-amidinate based compounds.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9770
_journal_page_last               9777
_journal_paper_doi               10.1039/d5dt00944h
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C11 H23 Cl2 Ga N2'
_chemical_formula_sum            'C11 H23 Cl2 Ga N2'
_chemical_formula_weight         323.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-04-15 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3253(4)
_cell_length_b                   12.4177(7)
_cell_length_c                   15.2544(7)
_cell_measurement_reflns_used    3039
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      28.268
_cell_measurement_theta_min      2.671
_cell_volume                     1577.02(14)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7901
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.787
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0784 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.7624.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.228(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3904
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0289
_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)+(0.0167P)²+0.0925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3546
_reflns_number_total             3904
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00944h2.cif
_cod_data_source_block           L4GaCl2
_cod_depositor_comments
'Adding full bibliography for 7718786--7718794.cif.'
_cod_database_code               7718786
_shelx_shelxl_version_number     2018/3
_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_max   0.820
_shelx_estimated_absorpt_t_min   0.508
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.772(14)
 0.228(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 C8-H8A
 1 with sigma of 0.02
 H8B-C8
 1 with sigma of 0.02
 C11-C10A \\sim C11-C10B
 with sigma of 0.02
 C8-C10A \\sim C8-C10B
 with sigma of 0.02
4. Others
 Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C10B)=Sof(H10C)=Sof(H10D)=Sof(H8B)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C10A)=Sof(H10A)=Sof(H10B)=Sof(H8A)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5)
5.b Secondary CH2 refined with riding coordinates:
 C10A(H10A,H10B), C10B(H10C,H10D)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C11(H11A,
 H11B,H11C), C11(H11D,H11E,H11F), C3(H3A,H3B,H3C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.64352(4) 0.45489(3) 0.42654(2) 0.02987(10) Uani 1 1 d . . . . .
Cl1 Cl 0.87449(10) 0.52900(8) 0.40765(6) 0.0475(2) Uani 1 1 d . . . . .
Cl2 Cl 0.59769(14) 0.33469(8) 0.32840(7) 0.0571(3) Uani 1 1 d . . . . .
N1 N 0.4672(3) 0.5476(3) 0.46026(19) 0.0358(6) Uani 1 1 d . . . . .
N2 N 0.5705(3) 0.4258(2) 0.54523(18) 0.0334(6) Uani 1 1 d . . . . .
C2 C 0.3699(4) 0.6324(3) 0.4208(3) 0.0413(7) Uani 1 1 d . . . . .
H2 H 0.271336 0.643483 0.457197 0.050 Uiso 1 1 calc R U . . .
C5 C 0.6067(4) 0.3532(3) 0.6179(2) 0.0406(8) Uani 1 1 d . . . . .
H5 H 0.512471 0.352158 0.658520 0.049 Uiso 1 1 calc R U . . .
C1 C 0.4597(4) 0.5025(3) 0.5393(2) 0.0336(7) Uani 1 1 d . . . . .
C7 C 0.6301(7) 0.2408(3) 0.5813(3) 0.0671(13) Uani 1 1 d . . . . .
H7A H 0.531887 0.217700 0.551364 0.101 Uiso 1 1 calc R U . . .
H7B H 0.654039 0.190922 0.629380 0.101 Uiso 1 1 calc R U . . .
H7C H 0.719696 0.241084 0.539633 0.101 Uiso 1 1 calc R U . . .
C6 C 0.7505(5) 0.3901(4) 0.6678(3) 0.0584(11) Uani 1 1 d . . . . .
H6A H 0.843861 0.391981 0.628655 0.088 Uiso 1 1 calc R U . . .
H6B H 0.771372 0.340290 0.716235 0.088 Uiso 1 1 calc R U . . .
H6C H 0.730794 0.462440 0.691172 0.088 Uiso 1 1 calc R U . . .
C9 C 0.1817(4) 0.4789(4) 0.5973(3) 0.0515(11) Uani 1 1 d . . . . .
H9A H 0.136679 0.503238 0.541341 0.077 Uiso 1 1 calc R U . . .
H9B H 0.109283 0.499374 0.645133 0.077 Uiso 1 1 calc R U . . .
H9C H 0.193806 0.400373 0.596315 0.077 Uiso 1 1 calc R U . . .
C4 C 0.3207(6) 0.5956(4) 0.3301(4) 0.0638(13) Uani 1 1 d . . . . .
H4A H 0.416728 0.577310 0.296104 0.096 Uiso 1 1 calc R U . . .
H4B H 0.262023 0.653602 0.300602 0.096 Uiso 1 1 calc R U . . .
H4C H 0.251443 0.532048 0.334979 0.096 Uiso 1 1 calc R U . . .
C11 C 0.5188(5) 0.6740(3) 0.6773(3) 0.0485(10) Uani 1 1 d D . . . .
H11A H 0.597466 0.661462 0.630604 0.073 Uiso 0.653(13) 1 calc R U P A 1
H11B H 0.549253 0.632436 0.729373 0.073 Uiso 0.653(13) 1 calc R U P A 1
H11C H 0.516417 0.750795 0.691933 0.073 Uiso 0.653(13) 1 calc R U P A 1
H11D H 0.603417 0.652201 0.636297 0.073 Uiso 0.347(13) 1 calc R U P A 2
H11E H 0.566543 0.689527 0.734673 0.073 Uiso 0.347(13) 1 calc R U P A 2
H11F H 0.464961 0.738577 0.655061 0.073 Uiso 0.347(13) 1 calc R U P A 2
C3 C 0.4646(6) 0.7364(3) 0.4178(3) 0.0579(11) Uani 1 1 d . . . . .
H3A H 0.488295 0.760175 0.477704 0.087 Uiso 1 1 calc R U . . .
H3B H 0.401481 0.791780 0.387708 0.087 Uiso 1 1 calc R U . . .
H3C H 0.565472 0.724573 0.386096 0.087 Uiso 1 1 calc R U . . .
C8 C 0.3418(4) 0.5300(4) 0.6111(3) 0.0521(10) Uani 1 1 d D . . . .
C10A C 0.3552(7) 0.6389(5) 0.6467(4) 0.0397(17) Uani 0.653(13) 1 d D . P A 1
H10A H 0.280080 0.645189 0.696755 0.048 Uiso 0.653(13) 1 calc R U P A 1
H10B H 0.318723 0.690157 0.601140 0.048 Uiso 0.653(13) 1 calc R U P A 1
C10B C 0.3989(12) 0.5846(8) 0.6864(6) 0.031(3) Uani 0.347(13) 1 d D . P A 2
H10C H 0.446721 0.529778 0.725676 0.037 Uiso 0.347(13) 1 calc R U P A 2
H10D H 0.304204 0.614427 0.717223 0.037 Uiso 0.347(13) 1 calc R U P A 2
H8A H 0.383(7) 0.486(4) 0.666(3) 0.037 Uiso 0.653(13) 1 d D U P A 1
H8B H 0.286(12) 0.595(6) 0.586(8) 0.037 Uiso 0.347(13) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ga1 C1 124.49(8) . . ?
Cl2 Ga1 Cl1 111.27(4) . . ?
Cl2 Ga1 C1 124.23(9) . . ?
N1 Ga1 Cl1 117.35(10) . . ?
N1 Ga1 Cl2 117.63(10) . . ?
N1 Ga1 N2 68.00(12) . . ?
N1 Ga1 C1 34.03(12) . . ?
N2 Ga1 Cl1 118.94(9) . . ?
N2 Ga1 Cl2 117.68(9) . . ?
N2 Ga1 C1 33.97(12) . . ?
C2 N1 Ga1 137.8(2) . . ?
C1 N1 Ga1 91.5(2) . . ?
C1 N1 C2 130.7(3) . . ?
C5 N2 Ga1 139.2(2) . . ?
C1 N2 Ga1 91.2(2) . . ?
C1 N2 C5 129.6(3) . . ?
N1 C2 H2 109.1 . . ?
N1 C2 C4 108.0(3) . . ?
N1 C2 C3 109.8(3) . . ?
C4 C2 H2 109.1 . . ?
C4 C2 C3 111.8(4) . . ?
C3 C2 H2 109.1 . . ?
N2 C5 H5 108.5 . . ?
N2 C5 C7 108.5(3) . . ?
N2 C5 C6 111.3(3) . . ?
C7 C5 H5 108.5 . . ?
C6 C5 H5 108.5 . . ?
C6 C5 C7 111.5(4) . . ?
N1 C1 Ga1 54.47(17) . . ?
N1 C1 C8 126.3(4) . . ?
N2 C1 Ga1 54.85(16) . . ?
N2 C1 N1 109.3(3) . . ?
N2 C1 C8 124.3(3) . . ?
C8 C1 Ga1 178.7(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C10A C11 H11A 109.5 . . ?
C10A C11 H11B 109.5 . . ?
C10A C11 H11C 109.5 . . ?
C10B C11 H11D 109.5 . . ?
C10B C11 H11E 109.5 . . ?
C10B C11 H11F 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C8 H8A 104(3) . . ?
C1 C8 H8B 102(7) . . ?
C9 C8 C1 112.4(3) . . ?
C9 C8 H8A 101(3) . . ?
C9 C8 H8B 83(6) . . ?
C10A C8 C1 115.4(4) . . ?
C10A C8 C9 121.0(4) . . ?
C10A C8 H8A 99(3) . . ?
C10B C8 C1 118.6(5) . . ?
C10B C8 C9 128.2(5) . . ?
C10B C8 H8B 95(7) . . ?
C11 C10A H10A 108.1 . . ?
C11 C10A H10B 108.1 . . ?
C8 C10A C11 116.9(5) . . ?
C8 C10A H10A 108.1 . . ?
C8 C10A H10B 108.1 . . ?
H10A C10A H10B 107.3 . . ?
C11 C10B H10C 107.3 . . ?
C11 C10B H10D 107.3 . . ?
C8 C10B C11 120.2(7) . . ?
C8 C10B H10C 107.3 . . ?
C8 C10B H10D 107.3 . . ?
H10C C10B H10D 106.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl1 2.1511(9) . ?
Ga1 Cl2 2.1481(10) . ?
Ga1 N1 1.935(3) . ?
Ga1 N2 1.944(3) . ?
Ga1 C1 2.377(3) . ?
N1 C2 1.458(4) . ?
N1 C1 1.331(5) . ?
N2 C5 1.460(4) . ?
N2 C1 1.328(5) . ?
C2 H2 1.0000 . ?
C2 C4 1.513(6) . ?
C2 C3 1.514(5) . ?
C5 H5 1.0000 . ?
C5 C7 1.516(6) . ?
C5 C6 1.491(6) . ?
C1 C8 1.511(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.492(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 C10A 1.504(7) . ?
C11 C10B 1.500(10) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C8 C10A 1.462(7) . ?
C8 C10B 1.415(10) . ?
C8 H8A 1.05(3) . ?
C8 H8B 1.01(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 N1 C2 C4 45.6(5) . . . . ?
Ga1 N1 C2 C3 -76.5(5) . . . . ?
Ga1 N1 C1 N2 -0.5(3) . . . . ?
Ga1 N1 C1 C8 -178.7(3) . . . . ?
Ga1 N2 C5 C7 -43.3(5) . . . . ?
Ga1 N2 C5 C6 79.8(5) . . . . ?
Ga1 N2 C1 N1 0.5(3) . . . . ?
Ga1 N2 C1 C8 178.8(3) . . . . ?
N1 C1 C8 C9 79.7(5) . . . . ?
N1 C1 C8 C10A -64.7(6) . . . . ?
N1 C1 C8 C10B -109.3(7) . . . . ?
N2 C1 C8 C9 -98.3(5) . . . . ?
N2 C1 C8 C10A 117.3(5) . . . . ?
N2 C1 C8 C10B 72.7(7) . . . . ?
C2 N1 C1 Ga1 178.7(4) . . . . ?
C2 N1 C1 N2 178.2(3) . . . . ?
C2 N1 C1 C8 0.0(6) . . . . ?
C5 N2 C1 Ga1 -179.3(4) . . . . ?
C5 N2 C1 N1 -178.8(3) . . . . ?
C5 N2 C1 C8 -0.5(5) . . . . ?
C1 N1 C2 C4 -132.4(4) . . . . ?
C1 N1 C2 C3 105.4(4) . . . . ?
C1 N2 C5 C7 135.6(4) . . . . ?
C1 N2 C5 C6 -101.3(4) . . . . ?
C1 C8 C10A C11 -52.4(7) . . . . ?
C1 C8 C10B C11 41.0(11) . . . . ?
C9 C8 C10A C11 166.5(5) . . . . ?
C9 C8 C10B C11 -149.7(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.772(14)
2 0.228(14)
