A three body problem: a genuine hetero<i>tri</i>metallic molecule <i>vs.</i> a mixture of two parent hetero<i>bi</i>metallic molecules.
Han, Haixiang; Wei, Zheng; Barry, Matthew C.; Carozza, Jesse C.; Alkan, Melisa; Rogachev, Andrey Yu; Filatov, Alexander S.; Abakumov, Artem M.; Dikarev, Evgeny V.; Chemical science 9 (2018) 4736–4745; doi:10.1039/c8sc00917a

data_1549384
_publ_section_title
;
 A three body problem: a genuine hetero<i>tri</i>metallic molecule
 <i>vs.</i> a mixture of two parent hetero<i>bi</i>metallic molecules.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              4736
_journal_page_last               4745
_journal_paper_doi               10.1039/c8sc00917a
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C48 H78 Co Li2 Ni O18'
_chemical_formula_sum            'C48 H78 Co Li2 Ni O18'
_chemical_formula_weight         1074.62
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-02-13 deposited with the CCDC.
2018-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.535(2)
_cell_angle_beta                 107.265(2)
_cell_angle_gamma                110.653(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4322(11)
_cell_length_b                   12.2773(11)
_cell_length_c                   12.5149(12)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      14.55
_cell_measurement_theta_min      2.42
_cell_volume                     1452.5(2)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Pilatus1M(CdTe) pixel array detector'
_diffrn_detector_area_resol_mean 30
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            62588
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        14.357
_diffrn_reflns_theta_max         20.366
_diffrn_reflns_theta_min         1.218
_diffrn_source                   synchrotron
_diffrn_source_type
'Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab'
_exptl_absorpt_coefficient_mu    0.162
_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            purple
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             571
_exptl_crystal_size_max          0.017
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   1
_exptl_transmission_factor_min   0.9242
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.251(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         13227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.2793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11504
_reflns_number_total             13227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00917a3.cif
_cod_data_source_block           LiCoNi-synchrotron
_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 

 Adding full bibliography for 1549384--1549387.cif.
;
_cod_database_code               1549384
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.997
_shelx_estimated_absorpt_t_max   0.998
_shelx_res_checksum              31672