Gallium and indium complexes with new hexadentate bis(semicarbazone) and bis(thiosemicarbazone) chelators.
Prado, Viviana S.; Leitao, Renan C. F.; Silva, Francisco; Gano, Lurdes; Santos, Isabel C.; Marques, Fabio L. N.; Paulo, António; Deflon, Victor M.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 1631–1640; doi:10.1039/d0dt04028b

data_7706433
_publ_section_title
;
 Gallium and indium complexes with new hexadentate bis(semicarbazone) and
 bis(thiosemicarbazone) chelators.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1631
_journal_page_last               1640
_journal_paper_doi               10.1039/d0dt04028b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C28 H39 In N8 O2 S2, C H4 O [+ solvent]'
_chemical_formula_sum            'C29 H43 In N8 O3 S2'
_chemical_formula_weight         730.65
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-06 deposited with the CCDC.	2021-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.532(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9982(2)
_cell_length_b                   14.1528(4)
_cell_length_c                   26.1451(7)
_cell_measurement_reflns_used    5916
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.70
_cell_measurement_theta_min      2.45
_cell_volume                     3682.37(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury Macrae et al,2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al, 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26949
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.754
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0463P)^2^+7.6868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5231
_reflns_number_total             6855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04028b2.cif
_cod_data_source_block           '[In(Hbtsc)]CH4O'
_cod_depositor_comments
'Adding full bibliography for 7706432--7706433.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706433
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.742
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              12402
_shelx_fab_checksum              22799