SrFeP~2~O~7~, a new homologue in the <i>AM</i>P~2~O~7~ series
Le Meins, Jean-Marc; Courbion, Georges; Acta Crystallographica Section C 55 (1999) 481–483; doi:10.1107/S0108270198017375

data_2008328
_publ_section_title
;
 SrFeP~2~O~7~, a new homologue in the <i>AM</i>P~2~O~7~ series
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              481
_journal_page_last               483
_journal_paper_doi               10.1107/S0108270198017375
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          'Sr Fe P2 O7'
_chemical_formula_sum            'Fe O7 P2 Sr'
_chemical_formula_weight         317.41
_chemical_name_common            'Strontium iron II diphosphate'
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.37(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.370(2)
_cell_length_b                   8.268(4)
_cell_length_c                   12.693(3)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     563.5(4)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measurement_device       'Stoe Siemens AED2'
_diffrn_measurement_method       'profile data from \w/\q'
_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  0.035
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4171
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        4.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.59
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'translucent light pink'
_exptl_crystal_density_diffrn    3.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.988
_refine_diff_density_min         -1.928
_refine_ls_extinction_coef       0.0288(16)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.018
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.054
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0574P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.090
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          1922
_reflns_number_total             2471
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            br1225.cif
_cod_data_source_block           br1225
_cod_depositor_comments
;
 Changing _atom_type_symbol and _atom_site_type_symbol data item values that
 correspond to oxygen atoms from 'Ox' to 'O'.

 Antanas Vaitkus,
 2017-02-07

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0574P)^2^] 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^)+(0.0574P)^2^]
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/n'
_cod_database_code               2008328