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_2243335
_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)], C5 H5 N'
_chemical_formula_moiety         'C26 H24 Ga N3 O3, C5 H5 N'
_chemical_formula_sum            'C31 H29 Ga N4 O3'
_chemical_formula_weight         575.30
_chemical_name_common            bufbd02
_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)
pyridine monosolvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 98.326(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.359(2)
_cell_length_b                   20.413(3)
_cell_length_c                   9.7470(15)
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      2.52
_cell_volume                     2630.0(7)
_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      100.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1076
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60216
_diffrn_reflns_theta_full        36.316
_diffrn_reflns_theta_max         36.316
_diffrn_reflns_theta_min         1.835
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1996)
;
_exptl_crystal_colour            'light yellow-red'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.595
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         12727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0454P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                7432
_reflns_number_total             12727
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2030sup1.cif
_cod_data_source_block           1a
_cod_original_cell_volume        2629.9(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2243335
_shelx_estimated_absorpt_t_min   0.780
_shelx_estimated_absorpt_t_max   0.899
_shelx_hkl_checksum              80166
_shelx_res_checksum              27967
_cod_database_fobs_code 2243335