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_7061135
_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 Se8, 2.5(C4 H10 O), 4.5(H2 O)'
_chemical_formula_sum            'C100 H124 Mo6 O19 P6 Se8'
_chemical_formula_weight         3023.12
_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                97.527(2)
_cell_angle_beta                 109.711(2)
_cell_angle_gamma                114.890(2)
_cell_formula_units_Z            1
_cell_length_a                   14.3781(9)
_cell_length_b                   15.2185(9)
_cell_length_c                   17.2172(10)
_cell_measurement_reflns_used    8549
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.28
_cell_volume                     3048.4(3)
_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 0.997
_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  0.1048
_diffrn_reflns_av_unetI/netI     0.1013
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            47618
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.737
_diffrn_reflns_theta_min         2.278
_diffrn_source_type              'Incoatec ImS 3.0'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2012/1'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       prism
_exptl_crystal_F_000             1490
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.745
_exptl_transmission_factor_min   0.615
_refine_diff_density_max         1.179
_refine_diff_density_min         -1.936
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         11614
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0551
_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^)+(0.0769P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6738
_reflns_number_total             11614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj05802a2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7061134--7061135.cif.'
_cod_database_code               7061135
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              71722