Mixed-metal clusters with a {Re<sub>3</sub>Mo<sub>3</sub>Se<sub>8</sub>} core: from a polymeric solid to soluble species with multiple redox transitions.
Muravieva, Viktoria K.; Gayfulin, Yakov M.; Ryzhikov, Maxim R.; Novozhilov, Igor N.; Samsonenko, Denis G.; Piryazev, Dmitry A.; Yanshole, Vadim V.; Naumov, Nikolay G.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 3366–3377; doi:10.1039/c7dt03571c

data_7045365
_publ_section_title
;
 Mixed-metal clusters with a {Re<sub>3</sub>Mo<sub>3</sub>Se<sub>8</sub>}
 core: from a polymeric solid to soluble species with multiple redox
 transitions.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3366
_journal_page_last               3377
_journal_paper_doi               10.1039/c7dt03571c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C6 Mo3 N6 Re3 Se8, 4(C24 H20 P), 2(C2 H3 N)'
_chemical_formula_sum            'C106 H86 Mo3 N8 P4 Re3 Se8'
_chemical_formula_weight         3073.80
_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-2014/7
_audit_update_record
;
2017-06-23 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                110.0425(8)
_cell_angle_beta                 95.9443(9)
_cell_angle_gamma                101.6537(8)
_cell_formula_units_Z            1
_cell_length_a                   12.3663(3)
_cell_length_b                   13.1230(3)
_cell_length_c                   16.9407(4)
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.41
_cell_measurement_theta_min      2.29
_cell_volume                     2484.45(10)
_computing_cell_refinement       'SAINT (Bruker-AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2004)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2004)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker X8Apex'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36510
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         32.647
_diffrn_reflns_theta_min         1.708
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.054
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.5405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.054
_exptl_crystal_description       block
_exptl_crystal_F_000             1461
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.322
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         14100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0093P)^2^+3.3432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11603
_reflns_number_total             14100
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c7dt03571c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7045364--7045367.cif.'
_cod_database_code               7045365
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.602
_shelx_estimated_absorpt_t_max   0.766
_exptl_absorpt_special_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0786 before and 0.0412 after correction.
The Ratio of minimum to maximum transmission is 0.7241.
The \l/2 correction factor is 0.0015.
;
_shelx_res_checksum              24667