Comparison of a dimeric and a monomeric indium-quinolinato complex: synthesis, structure and photoluminescence
Alexander, Orbett T.; Duvenhage, Mart M.; Kroon, Robin E.; Brink, Alice; Visser, Hendrik G.; New Journal of Chemistry 45 (2021) 2132–2140; doi:10.1039/D0NJ03865B

data_7060310
_publ_section_title
;
 Comparison of a dimeric and a monomeric indium-quinolinato complex:
 synthesis, structure and photoluminescence
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2132
_journal_page_last               2140
_journal_paper_doi               10.1039/D0NJ03865B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C36 H24 Cl2 In2 N4 O4, C7 H8'
_chemical_formula_sum            'C43 H32 Cl2 In2 N4 O4'
_chemical_formula_weight         969.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-06
_audit_creation_method
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Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-11-27 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.464(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.159(3)
_cell_length_b                   10.5890(16)
_cell_length_c                   16.176(2)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      3.85
_cell_volume                     3778.3(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'BRUKER APEX II'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_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  0.0333
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36652
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         4.403
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.323
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4536
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0193P)^2^+6.3441P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4009
_reflns_number_total             4536
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj03865b2.cif
_cod_data_source_block           16ooa2_0m
_cod_depositor_comments          'Adding full bibliography for 7060310.cif.'
_cod_original_cell_volume        3778.3(10)
_cod_database_code               7060310
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 In1, O1, C8, C9, N1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: H1TA(0.5) H1TB(0.5) H1TC(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C15(H15), C16(H16), C17(H17), C3T(H3T), C4T(H4T), C5T(H5T)
4.b Idealised Me refined as rotating group:
 C1T(H1TA,H1TB,H1TC)
;
_shelx_res_checksum              84778
_shelx_hkl_checksum              15845
_olex2_submission_special_instructions 'No special instructions were received'