Three to Tango Requires a Site-Specific Substitution: Heterotrimetallic Molecular Precursors for High-Voltage Rechargeable Batteries
Han, Haixiang; Wei, Zheng; Filatov, Alexander S.; Carozza, Jesse C.; Alkan, Melisa; Rogachev, Andrey Yu; Shevtsov, Andrey; Abakumov, Artem; Pak, Chongin; Shatruk, Michael; Chen, Yu-Sheng; Dikarev, Evgeny V.; Chemical Science  (2019) –; doi:10.1039/C8SC03816C

data_1550037
_publ_section_title
;
 Three to Tango Requires a Site-Specific Substitution: Heterotrimetallic
 Molecular Precursors for High-Voltage Rechargeable Batteries
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC03816C
_journal_year                    2019
_chemical_formula_moiety         'C55 H95 Co0.50 Li Mn1.50 O10'
_chemical_formula_sum            'C55 H95 Co0.5 Li Mn1.5 O10'
_chemical_formula_weight         1035.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-10 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                68.6974(7)
_cell_angle_beta                 88.5520(8)
_cell_angle_gamma                80.5081(8)
_cell_formula_units_Z            4
_cell_length_a                   11.5679(4)
_cell_length_b                   20.2647(6)
_cell_length_c                   27.7420(7)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.99
_cell_measurement_theta_min      2.22
_cell_volume                     5971.7(3)
_computing_cell_refinement       'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX2 v.2014.9-0 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V.8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Xshell v.6.3.1 (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX2 v.2014.9-0 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker D8 fixed-chi'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            170703
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         15.996
_diffrn_reflns_theta_min         0.636
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.9357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was 
used for absorption correction. 
Krause, L., Herbst-Irmer, R., 
Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.024
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.011
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1868
_refine_ls_number_reflns         28845
_refine_ls_number_restraints     3473
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0434P)^2^+2.8380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1238
_reflns_Friedel_coverage         0.000
_reflns_number_gt                21032
_reflns_number_total             28845
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03816c3.cif
_cod_data_source_block           LiMnCothd5_2
_cod_depositor_comments
;
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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_formula_sum        'C55 H95 Co0.50 Li Mn1.50 O10'
_cod_database_code               1550037
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              86372