Microphases deriving from Ba2ZrF8 structure type: II: Crystal structure of Sr17Zr9F70 and Sr17.145Zr9F70.29
Jean-Paul Laval; Hamid Rafik; Gilles Trolliard; Journal of Solid State Chemistry 260 (2018) 151–158; doi:10.1016/j.jssc.2018.01.005

data_1549241
_publ_section_title
;
 Microphases deriving from Ba2ZrF8 structure type: II: Crystal structure
 of Sr17Zr9F70 and Sr17.145Zr9F70.29
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              151
_journal_page_last               158
_journal_paper_doi               10.1016/j.jssc.2018.01.005
_journal_volume                  260
_journal_year                    2018
_chemical_formula_sum            'F280 Sr68 Zr36'
_chemical_formula_weight         14562.08
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   28.812(10)
_cell_length_b                   16.566(6)
_cell_length_c                   11.433(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5457(3)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs,1989-2000)'
_computing_data_collection       'COLLECT (Nonius, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg et al.,2003)'
_computing_structure_refinement  'SHELXL-2016/3 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            56294
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         4.825
_exptl_absorpt_coefficient_mu    18.342
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker 2004'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.431
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             6544
_exptl_crystal_size_max          0.017
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         6431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+34.9401P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0523
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4105
_reflns_number_total             6431
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sr17zr9F70perfect.cif
_cod_data_source_block           2
_cod_database_code               1549241
_shelx_res_checksum              41468
_shelx_hkl_checksum              7430