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_4340744
_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            'C40 H34 Cl8 N2 Ni O2'
_chemical_formula_weight         917.00
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_cell_length_a                   13.6879(8)
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_number            45818
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.8642
_exptl_absorpt_correction_T_min  0.5802
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_refine_diff_density_min         -0.932
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+4.2712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                8253
_reflns_number_total             9470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5017214_si_002.cif
_cod_data_source_block           afh264_2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340739--4340747.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340744