Ln2Ti2S2O5 (Ln = Nd, Pr, Sm): a novel series of defective Ruddlesden‒Popper phases
Goga, M.; Seshadri, R.; Ksenofontov, V.; Gütlich, P.; Tremel, W.; Chemical Communications  (1999) 979–; doi:10.1039/a809737b

data_7110442
_publ_section_title
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 Ln2Ti2S2O5 (Ln = Nd, Pr, Sm): a novel series of defective
 Ruddlesden--Popper phases
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              979
_journal_paper_doi               10.1039/a809737b
_journal_year                    1999
_chemical_formula_sum            'O5 Pr2 S2 Ti2'
_chemical_formula_weight         521.74
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8710(10)
_cell_length_b                   3.8710(10)
_cell_length_c                   23.036(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      15
_cell_volume                     345.19(15)
_computing_cell_refinement       'P21 data collection programs'
_computing_data_collection       'P21 data collections programs'
_computing_data_reduction        'SHELXTL (Siemens, 1986)'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'P21 four-circle diffractometer'
_diffrn_measurement_method       theta-2theta
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            764
_diffrn_reflns_theta_max         35.08
_diffrn_reflns_theta_min         5.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    16.656
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   'Semi-empirical from psi-scans'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    5.020
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         8.268
_refine_diff_density_min         -1.753
_refine_diff_density_rms         0.382
_refine_ls_extinction_coef       0.0023(8)
_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_all   1.195
_refine_ls_goodness_of_fit_obs   1.208
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_restrained_S_obs      1.208
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_obs          0.0291
_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^)+(0.0335P)^2^+4.5035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0696
_refine_ls_wR_factor_obs         0.0686
_reflns_number_observed          232
_reflns_number_total             243
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809737bsup1.cif
_cod_data_source_block           okay3
_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^)+(0.0335P)^2^+4.5035P] 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^)+(0.0335P)^2^+4.5035P] 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      I4/mmm
_cod_database_code               7110442