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_7707399
_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         'H8 I8 Mo6 O6, 12(H2 O)'
_chemical_formula_sum            'H32 I8 Mo6 O18'
_chemical_formula_weight         1911.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-04-16 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                73.929(4)
_cell_angle_beta                 67.566(4)
_cell_angle_gamma                88.598(4)
_cell_formula_units_Z            1
_cell_length_a                   9.4284(9)
_cell_length_b                   9.7991(10)
_cell_length_c                   10.0079(10)
_cell_measurement_reflns_used    7707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.31
_cell_measurement_theta_min      2.30
_cell_volume                     817.81(14)
_computing_cell_refinement       'SAINT V8.38A'
_computing_data_collection       'Bruker APEX3 V2018.7-2'
_computing_data_reduction        'SAINT V8.38A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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 0.998
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details
;
Data collection was performed by Dr. Dmitry A. Piryazev 
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_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22858
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         36.312
_diffrn_reflns_theta_min         2.300
_diffrn_source_type              'Incoatec ImS 3.0'
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.837
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS-2012/1'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.880
_exptl_crystal_description       prism
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.462
_refine_diff_density_min         -2.278
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0217P)^2^+0.7960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5781
_reflns_number_total             7293
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            d1dt01293b2.cif
_cod_data_source_block           VMV577-3
_cod_depositor_comments
'Adding full bibliography for 7707398--7707400.cif.'
_cod_database_code               7707399
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.489
_shelx_estimated_absorpt_t_max   0.725
_shelx_res_checksum              12568
_shelx_hkl_checksum              49205