Crystal structure of bis(μ2-5-nonanoylquinolin-8-olato)bis[aquadichloridoindium(III)]
Fuhrmann, Betty; Meier, Eric; Mazik, Monika; Acta Crystallographica Section E Crystallographic Communications 80 (2024) –; doi:10.1107/S205698902400882X

data_2023253
_publ_section_title
;
 Crystal structure of
 bis(\m2-5-nonanoylquinolin-8-olato)bis[aquadichloridoindium(III)]
;
_journal_coeditor_code           JP2009
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S205698902400882X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac
;
[In2 (C18 H22 N1 O2)2 Cl4 (H2 O1)2]
;
_chemical_formula_moiety
;
C36 H48 Cl4 In2 N2 O6
;
_chemical_formula_sum            'C36 H48 Cl4 In2 N2 O6'
_chemical_formula_weight         976.20
_chemical_name_common
;
Indium(III)[5-nonanoyl-8-hydroxyquinolinate]dichloride monohydrate
;
_chemical_name_systematic
;
Bis(\m~2~-5-nonanoylquinolin-8-olato)bis[aquadichloridoindium(III)]
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                63.57(3)
_cell_angle_beta                 72.47(3)
_cell_angle_gamma                62.92(3)
_cell_formula_units_Z            1
_cell_length_a                   10.297(4)
_cell_length_b                   10.940(4)
_cell_length_c                   11.711(5)
_cell_measurement_reflns_used    24127
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.24
_cell_volume                     1043.8(8)
_computing_cell_refinement
;
X-Area <i>Recipe</i> (Stoe & Cie, 2002)
;
_computing_data_collection
;
X-Area (Stoe & Cie, 2002)
;
_computing_data_reduction
;
X-RED32 and <i>LANA</i> (Stoe & Cie, 2002)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008),
<i>ORTEP-3 for Windows</i> (Farrugia, 2012)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b),
Olex2 1.3 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      163(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            62899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.239
_diffrn_source                   'Primux 50 Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.9066
_exptl_absorpt_correction_T_min  0.7664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-Red32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.741
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         62899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0118P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                42801
_reflns_number_total             62899
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp2009.cif
_cod_data_source_block           I
_cod_database_code               2023253
_shelx_estimated_absorpt_t_min   0.776
_shelx_estimated_absorpt_t_max   0.908
_shelx_hkl_checksum              77720
_shelx_res_checksum              29821