Complex Superstructures of Mo2P4O15
Sarah E. Lister; Ivana Radosavljević Evans; John S. O. Evans; Inorganic Chemistry 48 (2009) 9271–9281; doi:10.1021/ic901090p

data_4303257
_publ_section_title
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Complex Superstructures of Mo2P4O15
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9271
_journal_page_last               9281
_journal_paper_doi               10.1021/ic901090p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'Mo24 O180 P48'
_chemical_formula_sum            'Mo24 O180 P48'
_chemical_formula_weight         6669.12
_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_primary     direct
_audit_creation_date             08-09-02
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                72.19(5)
_cell_angle_beta                 78.24(6)
_cell_angle_gamma                68.42(4)
_cell_formula_units_Z            2
_cell_length_a                   18.001(17)
_cell_length_b                   19.98(3)
_cell_length_c                   22.00(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    653
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     6968(16)
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.737
_diffrn_measured_fraction_theta_max 0.640
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26002
_diffrn_reflns_theta_full        25.200
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         0.978
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.800
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.179
_exptl_crystal_description       prism
_exptl_crystal_F_000             6336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_ls_extinction_coef       351(11)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   1.0723
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4834
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.4287
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          1.889960
_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: 
 17.8 23.1 10.6 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3649
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1276
_reflns_limit_h_max              25
_reflns_limit_h_min              -24
_reflns_limit_k_max              28
_reflns_limit_k_min              -23
_reflns_limit_l_max              30
_reflns_limit_l_min              0
_reflns_number_gt                4834
_reflns_number_total             26002
_reflns_threshold_expression     I>3.0\s(I)
_cod_data_source_file            ic901090p_si_002_6.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
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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_cell_volume        6967(16)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4303257