Donor-Acceptor Ligand-to-Ligand Charge-Transfer Coordination Complexes of Nickel(II).
Kramer, Wesley W.; Cameron, Lindsay A.; Zarkesh, Ryan A.; Ziller, Joseph W.; Heyduk, Alan F.; Inorganic chemistry 53 (2014) 8825–8837; doi:10.1021/ic5017214

data_4340747
_publ_section_title
;
 Donor-Acceptor Ligand-to-Ligand Charge-Transfer Coordination Complexes of
 Nickel(II).
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8825
_journal_page_last               8837
_journal_paper_doi               10.1021/ic5017214
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C47.5 H39.5 N2 Ni O2'
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_space_group_name_Hall           '-P 1'
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_cell_length_c                   20.4554(11)
_cell_measurement_reflns_used    9919
_cell_measurement_temperature    88(2)
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_computing_cell_refinement       'Bruker SAINT 8.32b, 2013'
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0487P)^2^+1.3325P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1047
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15106
_reflns_number_total             19320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5017214_si_002.cif
_cod_data_source_block           afh393_3c
_cod_depositor_comments
;Adding full bibliography for 4340739--4340747.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C47.50 H39.50 N2 Ni O2'
_cod_database_code               4340747
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.927
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_shelx_res_checksum              4911
_shelx_hkl_checksum              48648
_shelx_fab_checksum              63216