Relationship between molecular structures and thermogravimetric properties of gallium-amidinate based compounds.
Pavard, Paul-Alexis; Pugliese, Eva; Coutancier, Damien; Albin, Valérie; Casaretto, Nicolas; Bourcier, Sophie; Lair, Virginie; Ringuede, Armelle; Auffrant, Audrey; Schneider, Nathanaelle; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9770–9777; doi:10.1039/d5dt00944h

data_7718794
_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_formula_moiety         'C11 H23 Cl2 Ga N2'
_chemical_formula_sum            'C11 H23 Cl2 Ga N2'
_chemical_formula_weight         323.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-01-20
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2025-04-15 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.543(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1300(14)
_cell_length_b                   8.8553(11)
_cell_length_c                   15.859(2)
_cell_measurement_reflns_used    7790
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      32.8511
_cell_measurement_theta_min      2.6046
_cell_volume                     1541.4(3)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.643
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_exptl_absorpt_coefficient_mu    2.111
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.4249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1250 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.5692.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'dull whiteish'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.064
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         4515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0493
_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/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3469
_reflns_number_total             4515
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00944h2.cif
_cod_data_source_block           L3GaCl2
_cod_depositor_comments
'Adding full bibliography for 7718786--7718794.cif.'
_cod_original_cell_volume        1541.5(3)
_cod_database_code               7718794
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.849
_shelx_estimated_absorpt_t_min   0.283
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009), C00A(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C007(H00A,H00B), C008(H00C,H00D), C00B(H00F,H00G)
2.c Idealised Me refined as rotating group:
 C00C(H00H,H00I,H00J), C00D(H00K,H00L,H00M), C00E(H00N,H00O,H00P), C00F(H00Q,
 H00R,H00S), C00G(H00T,H00U,H00V)
;
_shelx_res_checksum              43678
_shelx_hkl_checksum              19236
_olex2_submission_special_instructions 'No special instructions were received'