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_2243337
_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          '[In (C26 H24 N3 O3)], C H2 Cl2'
_chemical_formula_moiety         'C26 H24 In N3 O3, C H2 Cl2'
_chemical_formula_sum            'C27 H26 Cl2 In N3 O3'
_chemical_formula_weight         626.23
_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>)indium(III)
dichloromethane 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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_cell_angle_alpha                90
_cell_angle_beta                 99.130(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0704(2)
_cell_length_b                   16.2514(4)
_cell_length_c                   16.1749(4)
_cell_measurement_reflns_used    17154
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      32.9280
_cell_measurement_theta_min      2.3850
_cell_volume                     2613.62(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2019)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al</i>., 2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al</i>., 2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31229
_diffrn_reflns_theta_full        29.575
_diffrn_reflns_theta_max         33.092
_diffrn_reflns_theta_min         2.507
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         8621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+0.8708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0635
_reflns_number_gt                7401
_reflns_number_total             8621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2030sup1.cif
_cod_data_source_block           2
_cod_database_code               2243337
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.928
_shelx_hkl_checksum              5179
_shelx_res_checksum              63765
_cod_database_fobs_code 2243337