#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/22/2202291.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2202291
loop_
_publ_author_name
'Weil, Matthias'
_publ_section_title
;
 Re-investigation of Cd₂B₂O₅: evidence of a centre of symmetry
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i95
_journal_page_last               i97
_journal_paper_doi               10.1107/S1600536803012157
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Cd2 (B2 O5)'
_chemical_formula_structural     'Cd2 (B2 O5)'
_chemical_formula_sum            'B2 Cd2 O5'
_chemical_formula_weight         326.42
_chemical_name_common            'Cadmium pyroborate'
_chemical_name_systematic        'Cadmium diborate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.441(8)
_cell_angle_beta                 90.807(6)
_cell_angle_gamma                91.933(6)
_cell_formula_units_Z            2
_cell_length_a                   3.4490(2)
_cell_length_b                   6.3603(5)
_cell_length_c                   9.9502(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.851
_cell_measurement_theta_min      12.353
_cell_volume                     210.22(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Nonius, 1989)'
_computing_data_reduction        'HELENA implemented in PLATON (Spek, 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometer'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5166
_diffrn_reflns_theta_full        39.94
_diffrn_reflns_theta_max         39.94
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.024
_exptl_absorpt_correction_T_max  0.4726
_exptl_absorpt_correction_T_min  0.2670
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
The crystal shape was optimized by minimizing the R-value of
selected ψ-scanned reflections using the program HABITUS (Herrendorf,
1993-97). The habit so derived was used for the numerical absorption
correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    5.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.333
_refine_diff_density_min         -2.032
_refine_ls_extinction_coef       0.238(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0307P)²+0.3225P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0552
_refine_ls_wR_factor_ref         0.0558
_reflns_number_gt                2464
_reflns_number_total             2584
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            br6105.cif
_cod_data_source_block           I
_cod_database_code               2202291
_cod_database_fobs_code          2202291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cd1 0.22524(3) 0.34751(2) 0.593004(13) 0.00856(4) Uani d . 1 . . Cd
Cd2 0.24898(4) 0.77837(2) 0.125010(13) 0.00940(5) Uani d . 1 . . Cd
B1 0.3291(6) 0.3271(3) 0.1555(2) 0.0081(3) Uani d . 1 . . B
B2 0.6800(6) 0.1264(3) 0.3200(2) 0.0081(3) Uani d . 1 . . B
O1 0.1972(5) 0.0792(2) 0.69646(17) 0.0127(2) Uani d . 1 . . O
O2 0.2570(5) 0.2897(3) 0.01669(16) 0.0128(2) Uani d . 1 . . O
O3 0.2747(4) 0.5244(2) 0.24790(16) 0.0103(2) Uani d . 1 . . O
O4 0.4788(5) 0.1526(2) 0.20034(16) 0.0132(2) Uani d . 1 . . O
O5 0.7276(4) 0.2963(2) 0.43691(15) 0.0097(2) Uani d . 1 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cd1 0.00838(6) 0.00948(6) 0.00881(6) 0.00093(4) -0.00033(4) 0.00410(4)
Cd2 0.00867(6) 0.01101(6) 0.00860(6) 0.00064(4) -0.00024(4) 0.00275(4)
B1 0.0082(6) 0.0091(6) 0.0072(6) 0.0008(5) -0.0005(5) 0.0027(5)
B2 0.0092(6) 0.0076(6) 0.0078(6) 0.0020(5) 0.0009(5) 0.0025(5)
O1 0.0181(6) 0.0097(5) 0.0122(6) 0.0055(4) 0.0028(5) 0.0055(4)
O2 0.0111(5) 0.0194(6) 0.0081(5) 0.0015(5) -0.0006(4) 0.0038(5)
O3 0.0118(5) 0.0092(5) 0.0095(5) 0.0027(4) 0.0002(4) 0.0015(4)
O4 0.0212(6) 0.0078(5) 0.0101(5) 0.0024(4) -0.0057(5) 0.0016(4)
O5 0.0107(5) 0.0098(5) 0.0080(5) 0.0010(4) -0.0005(4) 0.0013(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Cd1 O5 . 1_455 108.32(6) ?
O1 Cd1 O3 . 2_666 82.70(6) ?
O5 Cd1 O3 1_455 2_666 167.91(6) ?
O1 Cd1 O5 . . 110.00(5) ?
O5 Cd1 O5 1_455 . 97.97(6) ?
O3 Cd1 O5 2_666 . 82.35(5) ?
O1 Cd1 O5 . 2_666 160.36(6) ?
O5 Cd1 O5 1_455 2_666 84.78(5) ?
O3 Cd1 O5 2_666 2_666 83.31(5) ?
O5 Cd1 O5 . 2_666 81.63(5) ?
O1 Cd1 O3 . 2_566 80.89(5) ?
O5 Cd1 O3 1_455 2_566 82.07(5) ?
O3 Cd1 O3 2_666 2_566 95.16(5) ?
O5 Cd1 O3 . 2_566 168.29(5) ?
O5 Cd1 O3 2_666 2_566 86.72(5) ?
O2 Cd2 O2 2_565 2_665 103.48(6) ?
O2 Cd2 O3 2_565 . 110.08(6) ?
O2 Cd2 O3 2_665 . 104.69(6) ?
O2 Cd2 O1 2_565 2_566 85.84(6) ?
O2 Cd2 O1 2_665 2_566 167.32(6) ?
O3 Cd2 O1 . 2_566 79.56(5) ?
O2 Cd2 O4 2_565 1_565 116.07(6) ?
O2 Cd2 O4 2_665 1_565 88.75(6) ?
O3 Cd2 O4 . 1_565 127.06(5) ?
O1 Cd2 O4 2_566 1_565 79.34(6) ?
O2 Cd2 O1 2_565 2_666 170.77(6) ?
O2 Cd2 O1 2_665 2_666 81.11(5) ?
O3 Cd2 O1 . 2_666 75.95(5) ?
O1 Cd2 O1 2_566 2_666 88.50(5) ?
O4 Cd2 O1 1_565 2_666 55.55(5) ?
O2 B1 O3 . . 122.46(17) y
O2 B1 O4 . . 116.53(17) y
O3 B1 O4 . . 120.97(17) y
O1 B2 O5 2_656 . 126.35(18) y
O1 B2 O4 2_656 . 112.94(16) y
O5 B2 O4 . . 120.70(17) y
B1 O4 B2 . . 136.82(16) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 . 2.2152(15) y
Cd1 O5 1_455 2.2544(15) y
Cd1 O3 2_666 2.2993(15) y
Cd1 O5 . 2.3162(15) y
Cd1 O5 2_666 2.3631(15) y
Cd1 O3 2_566 2.3722(15) y
Cd1 Cd1 2_566 3.4112(3) ?
Cd1 Cd1 1_655 3.4490(2) ?
Cd1 Cd1 1_455 3.4490(2) ?
Cd2 O2 2_565 2.1853(16) y
Cd2 O2 2_665 2.2071(16) y
Cd2 O3 . 2.2742(15) y
Cd2 O1 2_566 2.3787(16) y
Cd2 O4 1_565 2.4004(15) y
Cd2 O1 2_666 2.5603(18) y
Cd2 Cd2 1_655 3.4490(2) ?
Cd2 Cd2 1_455 3.4490(2) ?
B1 O2 . 1.356(3) y
B1 O3 . 1.364(2) y
B1 O4 . 1.411(3) y
B2 O1 2_656 1.357(2) y
B2 O5 . 1.364(3) y
B2 O4 . 1.421(3) y
