[Mo16O53F2]12-: a New Polyoxofluoromolybdate Anion
Adam K. Stover; Jesse R. Gutnick; Amy Narducci Sarjeant; Alexander J. Norquist; Inorganic Chemistry 46 (2007) 4389–4391; doi:10.1021/ic7004997

data_4308302
_publ_section_title
;
[Mo16O53F2]12-: a New Polyoxofluoromolybdate Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4389
_journal_page_last               4391
_journal_paper_doi               10.1021/ic7004997
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C18 H40 Mo8 N6 O26 '
_chemical_formula_sum            'C18 H40 Mo8 N6 O26'
_chemical_formula_weight         1524.06
_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
_audit_creation_date             06-21-02
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                101.369(7)
_cell_angle_beta                 102.8633(17)
_cell_angle_gamma                100.601(7)
_cell_formula_units_Z            2
_cell_length_a                   10.1506(9)
_cell_length_b                   10.8733(9)
_cell_length_c                   18.2157(14)
_cell_measurement_reflns_used    7623
_cell_measurement_temperature    110
_cell_measurement_theta_max      9.88732
_cell_measurement_theta_min      0.65464
_cell_volume                     1866.2(3)
_computing_cell_refinement       'CrysAlis RED '
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics
; 
 CAMERON (Watkin et al 1996) 
;
_computing_publication_material
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_refinement
; 
 CRYSTALS (Watkin et al 2003) 
;
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.808
_diffrn_measurement_device_type
; 
CrysAlis CCD
;
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22166
_diffrn_reflns_theta_full        25.370
_diffrn_reflns_theta_max         33.826
_diffrn_reflns_theta_min         3.932
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.700
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Multifaceted crystal model (Clark & Reid 1995)
;
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    2.712
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.99
_refine_diff_density_min         -1.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9357
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001138
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 0.305E+04 0.423E+04 0.288E+04 0.169E+04 106. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1016
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0927
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                7128
_reflns_number_total             12117
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            ic7004997-file001_1.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C18 H40 Mo8 N6 O26 '
_cod_database_code               4308302