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_4303255
_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_absolute_configuration unk
_chemical_formula_moiety         'Mo3 O22.5 P6'
_chemical_formula_sum            'Mo3 O22.5 P6'
_chemical_formula_weight         833.66
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 99.9780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            28
_cell_length_a                   24.1291(10)
_cell_length_b                   19.5817(8)
_cell_length_c                   25.1108(10)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     11685.1(8)
_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 0.955
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device       Unknown
_diffrn_measurement_device_type  Serial
_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  0.020
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            44022
_diffrn_reflns_theta_full        25.209
_diffrn_reflns_theta_max         30.010
_diffrn_reflns_theta_min         1.040
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.921
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             11088
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.46
_refine_diff_density_min         -3.81
_refine_ls_extinction_coef       87.1(17)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.9880
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1766
_refine_ls_number_reflns         20209
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.013889
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method 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: 
 14.4 19.9 7.06 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1296
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1149
_reflns_limit_h_max              33
_reflns_limit_h_min              -33
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                22806
_reflns_number_total             30516
_reflns_threshold_expression     I>2.0\s(I)
_oxford_refine_ls_scale          0.032284(3)
_cod_data_source_file            ic901090p_si_002_4.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
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_cod_original_sg_symbol_H-M      'P 1 n 1 '
_cod_database_code               4303255