Crystal structures of {1,1,1-tris[(salicylaldimino)methyl]ethane}gallium as both a pyridine solvate and an acetonitrile 0.75-solvate and {1,1,1-tris[(salicylaldimino)methyl]ethane}indium dichloromethane solvate
Ventura, Dominic L.; Brennessel, William W.; Durfee, William S.; Acta Crystallographica Section E 76 (2020) 615–620; doi:10.1107/S2056989020004375

data_2243336
_publ_section_title
;
 Crystal structures of {1,1,1-tris[(salicylaldimino)methyl]ethane}gallium
 as both a pyridine solvate and an acetonitrile 0.75-solvate and
 {1,1,1-tris[(salicylaldimino)methyl]ethane}indium dichloromethane solvate
;
_journal_coeditor_code           EX2030
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              615
_journal_page_last               620
_journal_paper_doi               10.1107/S2056989020004375
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ga (C26 H24 N3 O3)], 0.75C2 H3 N'
_chemical_formula_moiety         'C26 H24 Ga N3 O3, 0.75(C2 H3 N)'
_chemical_formula_sum            'C27.5 H26.25 Ga N3.75 O3'
_chemical_formula_weight         526.99
_chemical_name_common            bufbd01
_chemical_name_systematic
;({[(2,2-Bis{[(2-oxidobenzylidene)amino-\k^2^<i>N</i>,<i>O</i>]methyl}propyl)imino]methyl}phenololato-\k^2^<i>N</i>,<i>O</i>)gallium(III)
acetonitrile 0.75-solvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                93.9150(10)
_cell_angle_beta                 103.1200(10)
_cell_angle_gamma                97.6000(10)
_cell_formula_units_Z            4
_cell_length_a                   10.9053(6)
_cell_length_b                   14.1157(8)
_cell_length_c                   16.2324(9)
_cell_measurement_reflns_used    3787
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.25
_cell_volume                     2399.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2015a)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2015a)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52020
_diffrn_reflns_theta_full        34.972
_diffrn_reflns_theta_max         34.972
_diffrn_reflns_theta_min         1.852
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             1090
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         20841
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0459P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1193
_reflns_number_gt                12632
_reflns_number_total             20841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2030sup1.cif
_cod_data_source_block           1b
_cod_original_formula_sum        'C27.50 H26.25 Ga N3.75 O3'
_cod_database_code               2243336
_shelx_estimated_absorpt_t_min   0.764
_shelx_estimated_absorpt_t_max   0.798
_shelx_hkl_checksum              57678
_shelx_res_checksum              4199
_cod_database_fobs_code 2243336