#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:06:48 +0100 (Wed, 23 Mar 2016) $
#$Revision: 179231 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/4/31/51/4315184.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4315184
loop_
_publ_author_name
'Shuao Wang'
'Evgeny V. Alekseev'
'Jared T. Stritzinger'
'Wulf Depmeier'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
 How are Centrosymmetric and Noncentrosymmetric Structures Achieved in
 Uranyl Borates?
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2948
_journal_page_last               2953
_journal_paper_doi               10.1021/ic902480n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         UO2B2O4
_chemical_formula_sum            'B2 O6 U'
_chemical_formula_weight         355.65
_chemical_melting_point          ?
_chemical_name_common            'Uranyl borate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 109.7690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4607(9)
_cell_length_b                   4.1863(4)
_cell_length_c                   5.6251(5)
_cell_measurement_reflns_used    555
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      3.85
_cell_volume                     231.81(4)
_computing_cell_refinement       'smart saint'
_computing_data_collection       smart
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_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  0.0104
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1377
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    34.949
_exptl_absorpt_correction_T_max  0.090
_exptl_absorpt_correction_T_min  0.054
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    5.095
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.069
_refine_diff_density_max         1.113
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(4)
_refine_ls_extinction_coef       0.0088(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   1.114
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         555
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0139
_refine_ls_R_factor_gt           0.0139
_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^)+(0.0279P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0332
_refine_ls_wR_factor_ref         0.0332
_reflns_number_gt                555
_reflns_number_total             555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902480n_si_001_1.cif
_cod_data_source_block           UBO-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4315184
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.0373(4) 0.0000 0.00859(13) Uani 1 2 d S . .
O3 O 0.1098(4) 0.040(4) -0.1784(7) 0.0209(7) Uani 1 1 d . . .
B2 B -0.1995(7) -0.3570(19) -0.3970(14) 0.0156(13) Uani 1 1 d . . .
O2 O -0.0971(4) -0.470(4) -0.2053(7) 0.0170(7) Uani 1 1 d . . .
O1 O -0.2135(5) -0.0312(13) -0.4039(8) 0.0229(18) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.00856(15) 0.00536(15) 0.00807(15) 0.000 -0.00211(8) 0.000
O3 0.0215(17) 0.0218(19) 0.0202(17) 0.002(6) 0.0080(14) 0.000(6)
B2 0.013(3) 0.017(3) 0.015(3) 0.001(2) 0.002(3) 0.000(2)
O2 0.0170(16) 0.0083(16) 0.0156(16) 0.001(5) -0.0079(13) 0.001(5)
O1 0.0144(19) 0.036(6) 0.0096(18) -0.0019(17) -0.0074(15) -0.0008(18)
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'
U U -9.6767 9.6646 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 U1 O3 179.2(12) . 2 ?
O3 U1 O2 91.0(5) . 2_565 ?
O3 U1 O2 88.4(5) 2 2_565 ?
O3 U1 O2 88.4(5) . 1_565 ?
O3 U1 O2 91.0(5) 2 1_565 ?
O2 U1 O2 62.6(4) 2_565 1_565 ?
O3 U1 O2 91.6(5) . 2 ?
O3 U1 O2 89.1(5) 2 2 ?
O2 U1 O2 118.14(15) 2_565 2 ?
O2 U1 O2 179.2(4) 1_565 2 ?
O3 U1 O2 89.1(5) . . ?
O3 U1 O2 91.6(5) 2 . ?
O2 U1 O2 179.2(4) 2_565 . ?
O2 U1 O2 118.14(15) 1_565 . ?
O2 U1 O2 61.1(4) 2 . ?
O3 U1 O1 92.05(18) . . ?
O3 U1 O1 88.03(18) 2 . ?
O2 U1 O1 127.5(2) 2_565 . ?
O2 U1 O1 65.1(2) 1_565 . ?
O2 U1 O1 114.1(2) 2 . ?
O2 U1 O1 53.2(2) . . ?
O3 U1 O1 88.04(18) . 2 ?
O3 U1 O1 92.05(18) 2 2 ?
O2 U1 O1 65.1(2) 2_565 2 ?
O2 U1 O1 127.5(2) 1_565 2 ?
O2 U1 O1 53.2(2) 2 2 ?
O2 U1 O1 114.1(2) . 2 ?
O1 U1 O1 167.4(3) . 2 ?
O3 U1 B2 90.3(4) . 2 ?
O3 U1 B2 90.2(4) 2 2 ?
O2 U1 B2 92.3(2) 2_565 2 ?
O2 U1 B2 154.8(3) 1_565 2 ?
O2 U1 B2 25.9(2) 2 2 ?
O2 U1 B2 87.0(3) . 2 ?
O1 U1 B2 140.1(2) . 2 ?
O1 U1 B2 27.32(19) 2 2 ?
O3 U1 B2 90.2(4) . . ?
O3 U1 B2 90.3(4) 2 . ?
O2 U1 B2 154.8(3) 2_565 . ?
O2 U1 B2 92.3(2) 1_565 . ?
O2 U1 B2 87.0(3) 2 . ?
O2 U1 B2 25.9(2) . . ?
O1 U1 B2 27.32(19) . . ?
O1 U1 B2 140.1(2) 2 . ?
B2 U1 B2 112.9(3) 2 . ?
O2 B2 O1 115.3(8) . . ?
O2 B2 O1 126.8(9) . 4_444 ?
O1 B2 O1 117.7(6) . 4_444 ?
O2 B2 U1 54.6(7) . . ?
O1 B2 U1 60.8(3) . . ?
O1 B2 U1 174.9(5) 4_444 . ?
B2 O2 U1 142.1(8) . 1_545 ?
B2 O2 U1 99.5(8) . . ?
U1 O2 U1 118.14(15) 1_545 . ?
B2 O1 B2 125.5(5) . 4_454 ?
B2 O1 U1 91.9(4) . . ?
B2 O1 U1 141.3(5) 4_454 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O3 1.763(4) . ?
U1 O3 1.763(4) 2 ?
U1 O2 2.413(13) 2_565 ?
U1 O2 2.413(13) 1_565 ?
U1 O2 2.467(13) 2 ?
U1 O2 2.467(13) . ?
U1 O1 2.608(4) . ?
U1 O1 2.608(4) 2 ?
U1 B2 2.986(8) 2 ?
U1 B2 2.986(8) . ?
B2 O2 1.324(10) . ?
B2 O1 1.371(10) . ?
B2 O1 1.387(9) 4_444 ?
O2 U1 2.413(13) 1_545 ?
O1 B2 1.387(9) 4_454 ?
