Solution and solid-state studies of hydrogen and halogen bonding with N-heterocyclic carbene supported nickel(II) fluoride complexes.
Thangavadivale, Vargini G.; Tendera, Lukas; Bertermann, Rüdiger; Radius, Udo; Beweries, Torsten; Perutz, Robin N.; Faraday discussions 244 (2023) 62–76; doi:10.1039/d2fd00171c

data_1568180
_publ_section_title
;
 Solution and solid-state studies of hydrogen and halogen bonding with
 N-heterocyclic carbene supported nickel(II) fluoride complexes.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              62
_journal_page_last               76
_journal_paper_doi               10.1039/d2fd00171c
_journal_volume                  244
_journal_year                    2023
_chemical_formula_moiety         'C24 H32 F6 N4 Ni, C6 F4 I2, 2(C7 H8)'
_chemical_formula_sum            'C44 H48 F10 I2 N4 Ni'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2022-10-21 deposited with the CCDC.	2022-12-20 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 1.000
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
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_refine_ls_extinction_method     none
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_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^)+(0.0688P)^2^+3.3330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
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_reflns_number_gt                17934
_reflns_number_total             19945
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           compound_3
_cod_depositor_comments
'Adding full bibliography for 1568178--1568180.cif.'
_cod_original_cell_volume        4767.32(10)
_cod_database_code               1568180
_shelx_shelxl_version_number     2018/3
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_shelx_res_checksum              80921