Spontaneous formation of a chiral (Mo2O2S2)2±based cluster driven by dimeric {Te2O6}-based templates
Jamie W. Purcell; De-Liang Long; Edward C. Lee; Leroy Cronin; Haralampos N. Miras; Dalton Transactions 47 (2018) 6283–6287; doi:10.1039/C8DT00832A

data_7046499
_publ_section_title
;
 Spontaneous formation of a chiral (Mo2O2S2)2+-based cluster driven by
 dimeric {Te2O6}-based templates
;
_journal_name_full               'Dalton Transactions'
_journal_page_first              6283
_journal_page_last               6287
_journal_paper_doi               10.1039/C8DT00832A
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'H108 K8 Mo20 O98 S20 Te5'
_chemical_formula_weight         5187.66
_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   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.582(4)
_cell_angle_beta                 95.258(4)
_cell_angle_gamma                108.882(3)
_cell_formula_units_Z            2
_cell_length_a                   15.2433(10)
_cell_length_b                   18.1235(12)
_cell_length_c                   25.9548(18)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      2.25
_cell_volume                     6323.3(8)
_computing_cell_refinement       Apex2
_computing_data_collection       Apex2
_computing_data_reduction        Apex2
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex II Quasar'
_diffrn_measurement_method       '\w & \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            91451
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.675
_diffrn_source                   '1uS Microfocus x-ray'
_exptl_absorpt_coefficient_mu    3.735
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.725
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.46
_refine_diff_density_min         -2.48
_refine_diff_density_rms         0.34
_refine_ls_extinction_coef       0.00019(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1366
_refine_ls_number_reflns         24762
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+48.9811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1492
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18994
_reflns_number_total             24762
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Compound_2.cif
_cod_data_source_block           jwp3422
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 5642 2017-10-24 12:04:52Z antanas 
;
_cod_database_code               7046499
_shelx_estimated_absorpt_t_min   0.706
_shelx_estimated_absorpt_t_max   0.780
_shelx_res_checksum              68663
_shelx_hkl_checksum              28798