A novel sandwich shaped {CoCoMo} cluster with a Co triangle encapsulated in two capped Co<sup>III</sup>CoMoO<sub>40</sub> fragments.
Li, Hai-Ye; Pang, Hua-Yu; Yao, Peng-Fei; Huang, Fu-Ping; Bian, He-Dong; Liang, Fu-Pei; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1375–1379; doi:10.1039/c9dt04459k

data_7703173
_publ_section_title
;
 A novel sandwich shaped {CoCoMo} cluster with a Co triangle encapsulated
 in two capped Co<sup>III</sup>CoMoO<sub>40</sub> fragments.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1375
_journal_page_last               1379
_journal_paper_doi               10.1039/c9dt04459k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '2(C30 H39 Cl Co7 Mo12 N12 O41)'
_chemical_formula_sum            'C60 H78 Cl2 Co14 Mo24 N24 O82'
_chemical_formula_weight         5645.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-10-26
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_audit_update_record
;
2018-11-27 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.6408(18)
_cell_length_b                   22.3598(9)
_cell_length_c                   22.750(2)
_cell_measurement_reflns_used    11413
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7611
_cell_measurement_theta_min      2.8487
_cell_volume                     18639(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -26.00   -1.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3738  -93.0000 -173.0000 100

  2 omega  -74.00  -47.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3738 -178.0000 -120.0000 108

  3 omega  -85.00   -1.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3738  -77.0000   30.0000 336

  4 omega  -56.00    0.00   0.2500  100.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3738  -19.0000   60.0000 224
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0167949000
_diffrn_orient_matrix_UB_12      -0.0082429000
_diffrn_orient_matrix_UB_13      -0.0131758000
_diffrn_orient_matrix_UB_21      -0.0094558000
_diffrn_orient_matrix_UB_22      0.0093431000
_diffrn_orient_matrix_UB_23      0.0255912000
_diffrn_orient_matrix_UB_31      -0.0017236000
_diffrn_orient_matrix_UB_32      0.0291663000
_diffrn_orient_matrix_UB_33      -0.0119603000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            57283
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.86
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.012
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             10728
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.991
_refine_diff_density_min         -2.208
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         16851
_refine_ls_number_restraints     4501
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0849P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1601
_reflns_number_gt                11425
_reflns_number_total             16851
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04459k2.cif
_cod_data_source_block           0831-ypf-105
_cod_depositor_comments          'Adding full bibliography for 7703173.cif.'
_cod_database_code               7703173
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32