Crystal structure of distrontium manganese(III) tetraoxophosphate heptaoxodiphosphate, Sr~2~Mn[PO~4~][P~2~O~7~]
Dogan, L.; Emirdag-Eanes, M.; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 89–90; doi:

data_8102965
_publ_section_title
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Crystal structure of distrontium manganese(III) tetraoxophosphate 
heptaoxodiphosphate, Sr~2~Mn[PO~4~][P~2~O~7~]
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_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              89
_journal_page_last               90
_journal_volume                  222
_journal_year                    2007
_chemical_formula_structural     Sr2Mn[PO4][P2O7]
_chemical_formula_sum            'Mn O11 P3 Sr2'
_chemical_formula_weight         499.09
_chemical_name_systematic
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 distrontium manganese tetraoxophosphate heptaoxodiphosphate
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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.22(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.6410(13)
_cell_length_b                   6.8341(14)
_cell_length_c                   19.554(4)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      2.76
_cell_volume                     876.0(3)
_computing_cell_refinement       'SAINTPLUS 6.02A'
_computing_data_collection       'SMART 5.054'
_computing_data_reduction        'SAINTPLUS 6.02A'
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '0.3\% 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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6776
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.49
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_exptl_absorpt_coefficient_mu    14.159
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0091(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.416
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.6310P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                1478
_reflns_number_total             1491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409913.cff
_cod_data_source_block           Sr3MnP3O11
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.6310P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0406P)^2^+0.6310P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_database_code               8102965