Density Functional Theory as a Predictive Tool for Cerium Redox Properties in Nonaqueous Solvents.
Levin, Jessica R.; Dorfner, Walter L.; Dai, Alan X.; Carroll, Patrick J.; Schelter, Eric J.; Inorganic chemistry 55 (2016) 12651–12659; doi:10.1021/acs.inorgchem.6b01779

data_4348885
_publ_section_title
;
 Density Functional Theory as a Predictive Tool for Cerium Redox
 Properties in Nonaqueous Solvents.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12651
_journal_page_last               12659
_journal_paper_doi               10.1021/acs.inorgchem.6b01779
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C44 H60 Ce N4 O6'
_chemical_formula_weight         881.08
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.478(2)
_cell_angle_beta                 84.513(2)
_cell_angle_gamma                76.166(2)
_cell_formula_units_Z            4
_cell_length_a                   12.2290(5)
_cell_length_b                   13.6519(5)
_cell_length_c                   25.4521(10)
_cell_measurement_reflns_used    18699
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.56&#x00C2;&#x00B0;
_cell_measurement_theta_min      1.54
_cell_volume                     4088.9(3)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            137767
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'dark red blocks'
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.921
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         18699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0000P)^2^+14.5733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                16945
_reflns_number_total             18699
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01779_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file
'/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/lists/replacement-tags.lst'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 

2020-07-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C88 H120 Ce2 N8 O12'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1762.16
_cod_database_code               4348885