Optical property trends in a family of {Mo<sub>6</sub>I<sub>8</sub>} aquahydroxo complexes.
Marchuk, Margarita V.; Vorotnikova, Natalya A.; Vorotnikov, Yuri A.; Kuratieva, Natalia V.; Stass, Dmitri V.; Shestopalov, Michael A.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 8794–8802; doi:10.1039/d1dt01293b

data_7707400
_publ_section_title
;
 Optical property trends in a family of {Mo<sub>6</sub>I<sub>8</sub>}
 aquahydroxo complexes.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8794
_journal_page_last               8802
_journal_paper_doi               10.1039/d1dt01293b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'I8 Mo6 O6 H8, 2(C7 H7 O3 S), 2(H2 O)'
_chemical_formula_sum            'C14 H28 I8 Mo6 O14 S2'
_chemical_formula_weight         2075.32
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_secondary   difmap
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_audit_update_record
;
2020-10-09 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.26
_cell_volume                     954.84(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
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_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 25
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_diffrn_measurement_device_type  'Bruker Nonius X8Apex CCD area-detector'
_diffrn_measurement_method       '\f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         27.157
_diffrn_reflns_theta_min         1.831
_diffrn_standards_decay_%        0
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_exptl_absorpt_coefficient_mu    8.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.609
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
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_exptl_transmission_factor_min   0.561
_refine_diff_density_max         2.813
_refine_diff_density_min         -7.017
_refine_diff_density_rms         0.595
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4143
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_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1332P)^2^+19.2287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3684
_reflns_number_total             4143
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d1dt01293b2.cif
_cod_data_source_block           yv475aa
_cod_depositor_comments
'Adding full bibliography for 7707398--7707400.cif.'
_cod_database_code               7707400
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.342
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_shelx_res_checksum              42271
_shelx_hkl_checksum              41209