Structural phase transition in the 2D spin dimer compound SrCu2(BO3)2
Sparta, K; Redhammer, G J; Roussel, P; Heger, G; Roth, G; Lemmens, P; Ionescu, A; Grove, M; Guentherodt, G; Huehning, F; Lueken, H; Kageyama, H.; Onizuka, K; Ueda, Y; The European Physical Journal B 19 (2001) 507-516–; doi:

data_1501632
_publ_section_title
;
 Structural phase transition in the 2D spin dimer compound SrCu2(BO3)2
;
_journal_name_full               'The European Physical Journal B'
_journal_page_first              507-516
_journal_volume                  19
_journal_year                    2001
_chemical_formula_moiety         '2(B Cu O3), Sr'
_chemical_formula_sum            'B2 Cu2 O6 Sr'
_chemical_formula_weight         332.32
_chemical_name_common            'strontium copper borate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_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            4
_cell_length_a                   8.99060(14)
_cell_length_b                   8.99060(14)
_cell_length_c                   6.64800(11)
_cell_measurement_temperature    100(1)
_cell_volume                     537.364(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 1'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2990
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.366
_exptl_absorpt_correction_T_max  0.2555
_exptl_absorpt_correction_T_min  0.0845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'X-SHAPE v. 1.03 (Stoe)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.108
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.517(18)
_refine_ls_extinction_coef       0.0077(6)
_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   1.989
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.989
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0175
_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^)+(0.0100P)^2^+0.4000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0402
_reflns_number_gt                359
_reflns_number_total             361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            scb100.cif
_cod_data_source_block           scb100
_cod_database_code               1501632
_cod_database_fobs_code          1501632