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_1501633
_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           140
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c 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                   9.005(2)
_cell_length_b                   9.005(2)
_cell_length_c                   6.647(2)
_cell_measurement_temperature    423(2)
_cell_volume                     539.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      423(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0119
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1801
_diffrn_reflns_theta_full        24.13
_diffrn_reflns_theta_max         24.13
_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    17.313
_exptl_absorpt_correction_T_max  0.2619
_exptl_absorpt_correction_T_min  0.0921
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'X-SHAPE v. 1.03 (Stoe)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    4.095
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0092(8)
_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   1.984
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.984
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0154
_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^+0.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                134
_reflns_number_total             135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sc423.cif
_cod_data_source_block           sc423
_cod_original_cell_volume        539.0(3)
_cod_database_code               1501633
_cod_database_fobs_code          1501633