Transition metal-induced self-assembly of small molybdenum clusters.
Zhang, Weisong; Gong, Jingjing; Zhang, Lili; Yang, Yanan; Liu, Yang; Zhang, Hengchao; Zhang, Guangju; Dong, Huan; Hu, Hailiang; Zhao, Fangfang; Kang, Zhenhui; Dalton transactions (Cambridge, England : 2003) 42 (2013) 1760–1769; doi:10.1039/c2dt31595e

data_7022069
_publ_section_title
;
 Transition metal-induced self-assembly of small molybdenum clusters.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1760
_journal_page_last               1769
_journal_paper_doi               10.1039/c2dt31595e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '[Mn(Mo12O62P8H8)]7(C2N2H10)6(H2O)'
_chemical_formula_sum            'C14 H86 Mn Mo12 N14 O68 P8'
_chemical_formula_weight         2992.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.0050(10)
_cell_angle_beta                 69.6310(10)
_cell_angle_gamma                64.7540(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8758(6)
_cell_length_b                   13.3881(7)
_cell_length_c                   13.8620(8)
_cell_measurement_reflns_used    13819
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.279
_cell_measurement_theta_min      2.1835
_cell_volume                     1856.75(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20692
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.424
_exptl_absorpt_correction_T_max  0.7936
_exptl_absorpt_correction_T_min  0.5301
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1461
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.369
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6534
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+7.5590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0654
_reflns_number_gt                6071
_reflns_number_total             6534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31595e.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022069