Structural Study of the Apatite Nd8Sr2Si6O26 by Laue Neutron Diffraction and Single-Crystal Raman Spectroscopy.
An, Tao; Orera, Alodia; Baikie, Tom; Herrin, Jason S.; Piltz, Ross O.; Slater, Peter R.; White, Tim J.; Sanjuán, María L; Inorganic chemistry 53 (2014) 9416–9423; doi:10.1021/ic501558r

data_4340871
_publ_section_title
;
 Structural Study of the Apatite Nd8Sr2Si6O26 by Laue Neutron Diffraction
 and Single-Crystal Raman Spectroscopy.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9416
_journal_page_last               9423
_journal_paper_doi               10.1021/ic501558r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_iupac          'Nd8 Sr2 Si6 O26'
_chemical_formula_sum            'Nd8.09 O26 Si6 Sr1.91'
_chemical_formula_weight         1918.7
_chemical_melting_point          ?
_chemical_name_systematic        ' ?'
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      173
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   9.5812(3)
_cell_length_b                   9.5812(3)
_cell_length_c                   7.0655(5)
_cell_measurement_reflns_used    1412
_cell_measurement_temperature    100
_cell_measurement_theta_max      41.31
_cell_measurement_theta_min      3.79
_cell_volume                     561.71(5)
_computing_data_collection       'MAATEL/ANSTO control program'
_computing_data_reduction
"'argonne_boxes (Wilkinson et al., 1988) & LaueG (Piltz, 2011)'"
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.8
_diffrn_measured_fraction_theta_max 0.76
_diffrn_measurement_device       'Laue image-plate diffractometer'
_diffrn_measurement_device_type  KOALA
_diffrn_measurement_method       Laue
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2006
_diffrn_reflns_theta_full        31.36
_diffrn_reflns_theta_max         41.31
_diffrn_reflns_theta_min         3.79
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_diffrn_source_type
"'OPAL reactor, ANSTO, Lucas Heights, Australia'"
_exptl_absorpt_coefficient_mu    0.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
"'R.H. Blessing, Acta Crystallogr., Sect A 1995, 51, 33-38. '"
_exptl_crystal_colour            'violet under sunlight'
_exptl_crystal_density_diffrn    5.6704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.79
_refine_ls_abs_structure_details
'  908 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       2750(50)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.35
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_number_constraints    4
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.0093
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0306
_refine_ls_wR_factor_ref         0.0331
_reflns_number_gt                1412
_reflns_number_total             1924
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic501558r_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340870--4340871.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
;
_cod_database_code               4340871