Polyphosphates de strontium Sr(PO~3~)~2~ formes β et γ
Graia, Mohsen; Driss, Ahmed; Jouini, Tahar; Acta Crystallographica Section C 55 (1999) 1395–1398; doi:10.1107/S0108270199003637

data_2008913
_publ_section_title
;
 Polyphosphates de strontium Sr(PO~3~)~2~ formes \b et \g
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1395
_journal_page_last               1398
_journal_paper_doi               10.1107/S0108270199003637
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Sr(PO3 )2 '
_chemical_formula_moiety         'O6 P2 Sr'
_chemical_formula_structural     Sr(PO~3~)~2~
_chemical_formula_sum            'O6 P2 Sr'
_chemical_formula_weight         245.56
_chemical_name_systematic
;
Polyphosphate de strontium Sr(PO~3~)~2~ forme \g
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.56(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.4980(10)
_cell_length_b                   10.911(3)
_cell_length_c                   10.375(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.77
_cell_measurement_theta_min      7.50
_cell_volume                     509.0(2)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection
;
CAD4 EXPRESS (Enraf-Nonius, 1994; Duisenberg, 1992;
Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'diffractom\`etre CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            944
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    11.171
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.352
_exptl_absorpt_correction_type
'correction empirique par \y scans (North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.204
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parall\'elipip\`ede
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.105
_refine_diff_density_min         -1.116
_refine_ls_extinction_coef       0.002(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.130
_refine_ls_goodness_of_fit_obs   1.148
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_restrained_S_obs      1.148
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_obs          0.0332
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0982
_refine_ls_wR_factor_obs         0.0898
_reflns_number_observed          739
_reflns_number_total             893
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            gs1011.cif
_cod_data_source_block           phase\g
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'non-mesur\'ee' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] 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^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008913