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_1550036
_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 Co Li Mn O10'
_chemical_formula_sum            'C55 H95 Co Li Mn O10'
_chemical_formula_weight         1037.11
_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                68.6870(10)
_cell_angle_beta                 88.4340(10)
_cell_angle_gamma                80.5250(10)
_cell_formula_units_Z            4
_cell_length_a                   11.5810(13)
_cell_length_b                   20.328(2)
_cell_length_c                   27.709(3)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.18
_cell_volume                     5990.4(11)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_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  'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \w 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  0.0333
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53088
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         1.558
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.8790
_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    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1857
_refine_ls_number_reflns         27027
_refine_ls_number_restraints     3733
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+0.6569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17628
_reflns_number_total             27027
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc03816c3.cif
_cod_data_source_block           LiMnCothd5
_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_cell_volume        5990.2(12)
_cod_database_code               1550036
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.834
_shelx_estimated_absorpt_t_max   0.909
_shelx_res_checksum              84927