Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr) structure
Prinz, Sebastian; Sparta, Karine M.; Roth, Georg; Acta Crystallographica Section B 63 (2007) 836–842; doi:10.1107/S0108768107050550

data_2102998
_publ_section_title
;
 Temperature dependence of the <i>A</i>V~3~O~7~ (<i>A</i> = Ca, Sr)
 structure
;
_journal_coeditor_code           BM5051
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              836
_journal_page_last               842
_journal_paper_doi               10.1107/S0108768107050550
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'O7 V3, Sr'
_chemical_formula_sum            'O7 Sr V3'
_chemical_formula_weight         352.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.2918(12)
_cell_length_b                   10.550(3)
_cell_length_c                   5.2717(14)
_cell_measurement_reflns_used    10067
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      3.8
_cell_volume                     294.31(13)
_computing_cell_refinement       'X-AREA (Stoe, 2002)'
_computing_data_collection       'X-AREA (Stoe, 2002)'
_computing_data_reduction        'X-RED (Stoe, 1996)'
_computing_molecular_graphics    'ATOMS Version 5.1'
_computing_publication_material  'WinGX 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'Rotation method'
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5327
_diffrn_reflns_theta_full        25.48
_diffrn_reflns_theta_max         25.48
_diffrn_reflns_theta_min         3.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.609
_exptl_absorpt_correction_T_max  0.5669
_exptl_absorpt_correction_T_min  0.2071
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE (Stoe & Cie, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.977
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             326
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.678
_refine_diff_density_min         -1.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0320
_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^)+(0.0396P)^2^+1.0644P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                307
_reflns_number_total             321
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5051.cif
_cod_data_source_block           SrV3O7_100K
_cod_original_cell_volume        294.32(14)
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               2102998