EXAFS Study into the Speciation of Metal Salts Dissolved in Ionic Liquids and Deep Eutectic Solvents.
Hartley, Jennifer M.; Ip, Chung-Man; Forrest, Gregory C. H.; Singh, Kuldip; Gurman, Stephen J.; Ryder, Karl S.; Abbott, Andrew P.; Frisch, Gero; Inorganic chemistry 53 (2014) 6280–6288; doi:10.1021/ic500824r

data_4338731
_publ_section_title
;
 EXAFS Study into the Speciation of Metal Salts Dissolved in Ionic Liquids
 and Deep Eutectic Solvents.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6280
_journal_page_last               6288
_journal_paper_doi               10.1021/ic500824r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C26 H22 N4 Ni O2, 2(C2 H6 O2), 2(Cl)'
_chemical_formula_sum            'C30 H34 Cl2 N4 Ni O6'
_chemical_formula_weight         676.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                63.674(4)
_cell_angle_beta                 63.441(4)
_cell_angle_gamma                60.698(5)
_cell_formula_units_Z            2
_cell_length_a                   12.133(3)
_cell_length_b                   12.283(3)
_cell_length_c                   13.281(3)
_cell_measurement_reflns_used    732
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.324
_cell_measurement_theta_min      2.257
_cell_volume                     1478.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1073
_diffrn_reflns_av_sigmaI/netI    0.1849
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10837
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.472
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 2285 reflections(SADABS);Rint 0.1165 before
correction and 0.0476 after.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5170
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                2882
_reflns_number_total             5170
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500824r_si_001.cif
_cod_data_source_block           12092
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 4338731.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338731