Crystal structure of potassium ammonium molybdato phosphate, K5-x(NH4)xP[Mo4O14(OH)]2 · 2H2O (x = 2.43)
Shuang Chen; Stefan Hoffmann; Yurii Prots; Jing-Tai Zhao; Rüdiger Kniep; Zeitschrift für Kristallographie - New Crystal Structures 224 (2009) 15–; doi:

data_8103009
_publ_section_title
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 Crystal structure of potassium ammonium molybdato phosphate,
 K5-x(NH4)xP[Mo4O14(OH)]2 &#x00B7; 2H2O (x = 2.43)
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_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              15
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'H15.72 K2.57 Mo8 N2.43 O32 P'
_chemical_formula_weight         1460.87
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-12-9
_audit_creation_method           'WinGX routine-INITIALISE'
_audit_update_record
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2008-12-11 # Formatted by publCIF
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_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4551(6)
_cell_length_b                   22.7312(16)
_cell_length_c                   15.3332(11)
_cell_measurement_reflns_used    2653
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.467
_cell_measurement_theta_min      2.226
_cell_volume                     2947.0(4)
_computing_cell_refinement       'WinCSD (2000)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'Diamond (Crystal Impact, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Rigaku AFC7'
_diffrn_measurement_method       oscillation
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9829
_diffrn_reflns_theta_full        30.98
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.828
_exptl_absorpt_correction_T_max  0.8666
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             2754
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.201
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.071
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.3931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.105
_reflns_number_gt                1988
_reflns_number_total             2476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409977.cff
_cod_data_source_block           sc_0240a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
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_cod_original_sg_symbol_H-M      Cmcm
_cod_database_code               8103009