Interplay between coordination sphere engineering and properties of nickel diketonate-diamine complexes as vapor phase precursors for the growth of NiO thin films
Benedet, Mattia; Barreca, Davide; Fois, Ettore; Seraglia, Roberta; Tabacchi, Gloria; Roverso, Marco; Pagot, Gioele; Invernizzi, Cristiano; Gasparotto, Alberto; Heidecker, Alexandra; Pöthig, Alexander; Callone, Emanuela; Dirè, Sandra; Bogialli, Sara; Di Noto, Vito; Maccato, Chiara; Dalton Transactions  (2023) –; doi:10.1039/D3DT01282D

data_7713151
_publ_section_title
;
 Interplay between coordination sphere engineering and properties of
 nickel diketonate-diamine complexes as vapor phase precursors for the
 growth of NiO thin films
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01282D
_journal_year                    2023
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H54 N2 Ni O4'
_chemical_formula_sum            'C28 H54 N2 Ni O4'
_chemical_formula_weight         541.42
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-03-02 deposited with the CCDC.	2023-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.966(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9651(7)
_cell_length_b                   18.8124(15)
_cell_length_c                   17.0424(13)
_cell_measurement_reflns_used    9635
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.3962
_cell_measurement_theta_min      2.3171
_cell_volume                     3187.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' Bruker Photon II CPAD '
_diffrn_detector_area_resol_mean 7.5
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0103
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            124158
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.312
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     499
_refine_ls_restrained_S_all      1.368
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0502P)^2^+4.0820P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1073
_reflns_number_gt                6016
_reflns_number_total             6273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d3dt01282d2.cif
_cod_data_source_block           mo_barda3_0m
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713151
_shelx_res_checksum              89059
_shelx_hkl_checksum              63294