The structural phase transition in SrV~6~O~11~
Hata, Yoshiaki; Kanke, Yasushi; Kita, Eiji; Acta Crystallographica Section C 66 (2010) i99–i102; doi:10.1107/S0108270110046299

data_2017880
_publ_section_title
;
 The structural phase transition in SrV~6~O~11~
;
_journal_coeditor_code           FA3226
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i99
_journal_page_last               i102
_journal_paper_doi               10.1107/S0108270110046299
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Sr V6 O11'
_chemical_formula_structural     'Sr O11 V6'
_chemical_formula_sum            'O11 Sr V6'
_chemical_formula_weight         569.26
_chemical_name_systematic
;
strontium haxavanadium undecaoxide
;
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           'using text editor JEdit4&publCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.77020(10)
_cell_length_b                   5.77020(10)
_cell_length_c                   13.0784(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      44.50
_cell_measurement_theta_min      43.00
_cell_volume                     377.109(13)
_computing_cell_refinement       'CAD-4 (Enraf--Nonius, 1981)'
_computing_data_collection       'CAD-4 (Enraf--Nonius, 1981)'
_computing_data_reduction
;
SDP (Frenz, B. A. & Associates, Inc., 1985)
;
_computing_molecular_graphics    'ATOMS (Dowty, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q-scan
_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  0.016
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            1284
_diffrn_reflns_theta_full        44.99
_diffrn_reflns_theta_max         44.99
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.191
_exptl_absorpt_correction_T_max  0.5291
_exptl_absorpt_correction_T_min  0.3823
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(SDP; Frenz, B. A. & Associates, Inc., 1985)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.013
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.267
_refine_ls_abs_structure_details
'refinement of absolute structure parameter (Flack, 1983)'
_refine_ls_abs_structure_Flack   0.434(7)
_refine_ls_extinction_coef       0.052(2)
_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_ref   1.205
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.2563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                1065
_reflns_number_total             1247
_reflns_threshold_expression     I>1.5\s(I)
_cod_data_source_file            fa3226.cif
_cod_data_source_block           I_RT
_cod_original_sg_symbol_Hall     P6c-2c
_cod_original_sg_symbol_H-M      P63mc
_cod_database_code               2017880
_cod_database_fobs_code          2017880