A New Refinement of α-Sr~2~P~2~O~7~
Jacques Barbier; Jean-Philippe Echard; Acta Crystallographica Section C 54 (1998) IUC9800070–; doi:10.1107/S0108270198099181

data_2008017
_publ_section_title
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 A New Refinement of \a-Sr~2~P~2~O~7~
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800070
_journal_paper_doi               10.1107/S0108270198099181
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'Sr2 P2 O7'
_chemical_formula_moiety         'O7 P2 Sr2'
_chemical_formula_structural     'O7 P2 Sr2'
_chemical_formula_sum            'O7 P2 Sr2'
_chemical_formula_weight         349.18
_chemical_name_common            '\a strontium diphosphate'
_chemical_name_systematic        '\a distrontium diphosphate'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9459(2)
_cell_length_b                   5.4133(2)
_cell_length_c                   13.2114(3)
_cell_measurement_reflns_used    5987
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      36.26
_cell_measurement_theta_min      2.75
_cell_volume                     639.79(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXL93'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 819.2
_diffrn_measurement_device
'Siemens SMART 1K CCD area-detector and Siemens P4'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10337
_diffrn_reflns_theta_max         36.26
_diffrn_reflns_theta_min         2.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    17.160
_exptl_absorpt_correction_T_max  0.503
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.879
_refine_ls_extinction_coef       0.0544(12)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_all   1.248
_refine_ls_goodness_of_fit_obs   1.290
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.248
_refine_ls_restrained_S_obs      1.290
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_obs          0.0206
_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^)+(0.0230P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0471
_refine_ls_wR_factor_obs         0.0458
_reflns_number_gt                1438
_reflns_number_total             1613
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0066.cif
_cod_data_source_block           qb0066
_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^)+(0.0230P)^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^)+(0.0230P)^2^]
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_database_code               2008017