An Unusual Metallic Oxygen Cluster Consisting of a {AlMo12O40(MoO2)}.
Han, Zhan-Gang; Chang, Xiao-Qing; Yan, Jin-Shuang; Gong, Kai-Ning; Zhao, Chuan; Zhai, Xue-Liang; Inorganic chemistry 53 (2014) 670–672; doi:10.1021/ic402126e

data_4337124
_publ_section_title
;
 An Unusual Metallic Oxygen Cluster Consisting of a {AlMo12O40(MoO2)}.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              670
_journal_page_last               672
_journal_paper_doi               10.1021/ic402126e
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C32.5 H44 Al Mo14 N5 O46'
_chemical_formula_weight         2610.77
_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                86.845(2)
_cell_angle_beta                 75.4410(10)
_cell_angle_gamma                65.0950(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6215(13)
_cell_length_b                   13.7714(14)
_cell_length_c                   20.966(2)
_cell_measurement_temperature    298(2)
_cell_volume                     3193.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16229
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    2.769
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.412
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2461
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.193
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     931
_refine_ls_number_reflns         11063
_refine_ls_number_restraints     1058
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+8.1012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1200
_reflns_number_gt                8725
_reflns_number_total             11063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402126e_si_002.cif
_cod_data_source_block           120525fm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C32.50 H44 Al Mo14 N5 O46 '
_cod_database_code               4337124