Neutral Mo6Q8-clusters with terminal phosphane ligands – a route to water-soluble molecular units of Chevrel phases
Novikova, Evgeniya D.; Gassan, Alena D.; Ivanov, Anton A.; Vorotnikov, Yuri A.; Shestopalov, Michael A.; New Journal of Chemistry 46 (2022) 2218–2223; doi:10.1039/D1NJ05802A

data_7061134
_publ_section_title
;
 Neutral Mo6Q8-clusters with terminal phosphane ligands -- a route to
 water-soluble molecular units of Chevrel phases
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2218
_journal_page_last               2223
_journal_paper_doi               10.1039/D1NJ05802A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety
'C90 H90 Mo6 O12 P6 S8, 2.5(C4 H10 O), 4.5(H2 O)'
_chemical_formula_sum            'C100 H124 Mo6 O19 P6 S8'
_chemical_formula_weight         2647.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-25 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_cell_angle_alpha                98.206(2)
_cell_angle_beta                 108.992(2)
_cell_angle_gamma                114.8380(10)
_cell_formula_units_Z            1
_cell_length_a                   14.2549(6)
_cell_length_b                   15.2377(5)
_cell_length_c                   17.0827(7)
_cell_measurement_reflns_used    9825
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.28
_cell_volume                     3010.5(2)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'Bruker APEX3 V2018.7-2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'PHOTON III C14'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_details
'Data collection was performed by T.S. Sukhikh in XRD Facility of NIIC SB RAS'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'goebel mirror'
_diffrn_radiation_source         'microfocus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60018
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_min         1.973
_diffrn_source_type              'Incoatec ImS 3.0'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2012/1'
_exptl_crystal_colour            rose
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_description       plate
_exptl_crystal_F_000             1346
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.746
_exptl_transmission_factor_min   0.652
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         17241
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0813P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1408
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11944
_reflns_number_total             17241
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05802a2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7061134--7061135.cif.'
_cod_database_code               7061134
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.917
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              51755