The crystal structure of π-ErBO3: New single-crystal data for an old problem
Pitscheider, Almut; Kaindl, Reinhard; Oeckler, Oliver; Huppertz, Hubert; Journal of Solid State Chemistry 184 (2011) 149–153; doi:10.1016/j.jssc.2010.11.018

data_1563344
_publ_section_title
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 The crystal structure of \p-ErBO3: New single-crystal data for an old
 problem
;
_journal_issue                   1
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              149
_journal_page_last               153
_journal_paper_doi               10.1016/j.jssc.2010.11.018
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'B Er O3'
_chemical_formula_sum            'B Er O3'
_chemical_formula_weight         226.07
_chemical_name_common            'erbium orthoborate'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 112.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.284(2)
_cell_length_b                   6.5264(13)
_cell_length_c                   9.5399(19)
_cell_measurement_reflns_used    3558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.389
_cell_measurement_theta_min      3.134
_cell_volume                     647.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'enCIFer (Allen et al., 2004) and SHELXL97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD; rotation images; thick slices'
_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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3552
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    38.548
_exptl_absorpt_correction_T_max  0.463
_exptl_absorpt_correction_T_min  0.233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Z. Otwinowski and W. Minor, " Processing of X-ray Diffraction Data
Collected in Oscillation Mode ", Methods in Enzymology,Volume 276:
Macromolecular Crystallography, part A, p.307-326, 1997,C.W. Carter,
Jr. & R. M. Sweet, Eds.,  Academic Press (New York). 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    6.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.00331(9)
_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   1.016
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0124
_refine_ls_R_factor_gt           0.0120
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0178P)^2^+1.7231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0404
_reflns_number_gt                914
_reflns_number_total             946
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            JSSC-2011-184-149.cif
_cod_data_source_block           muenchen
_cod_original_cell_volume        647.6(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1563344