Novel Anderson-type [TeMo6O24](6-)-based metal-organic complexes tuned by different species and their coordination modes: assembly, various architectures and properties.
Wang, Xiuli; Sun, Junjun; Lin, Hongyan; Chang, Zhihan; Tian, Aixiang; Liu, Guocheng; Wang, Xiang; Dalton transactions (Cambridge, England : 2003) 45 (2016) 2709–2719; doi:10.1039/c5dt04074d

data_7037701
_publ_section_title
;
 Novel Anderson-type [TeMo6O24](6-)-based metal-organic complexes tuned by
 different species and their coordination modes: assembly, various
 architectures and properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2709
_journal_page_last               2719
_journal_paper_doi               10.1039/c5dt04074d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C30 H80 Mo12 N8 O74 Te2 Zn4'
_chemical_formula_weight         3404.98
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                84.204(3)
_cell_angle_beta                 81.730(3)
_cell_angle_gamma                76.211(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1240(13)
_cell_length_b                   13.3750(16)
_cell_length_c                   17.522(2)
_cell_measurement_reflns_used    1719
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.4187
_cell_measurement_theta_min      2.2659
_cell_volume                     2274.8(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.1117
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16926
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.229
_diffrn_reflns_theta_min         1.177
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.372
_exptl_absorpt_correction_T_max  0.545
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8  March, 1995'
_exptl_crystal_colour            WHITE
_exptl_crystal_density_diffrn    2.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       STRIP
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_platon_squeeze_details
;
;
_refine_diff_density_max         1.676
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11163
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0306P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5532
_reflns_number_total             11256
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04074d2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7037699--7037702.cif.'
_cod_database_code               7037701
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.463
_shelx_estimated_absorpt_t_max   0.582
_shelx_res_checksum              55407