#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:53:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180403 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/72/7207209.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_7207209
loop_
_publ_author_name
'Kang, Maoping'
'Luo, Daibing'
'Luo, Xiuchao'
'Chen, Ziyi'
'Lin, Zhien'
_publ_section_title
;
 Crystalline beryllium carboxylate frameworks with rutile-type and
 cubic-C3N4 topologies
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              95
_journal_paper_doi               10.1039/c1ce06224g
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C48 H60 Be3 N6 O24'
_chemical_formula_weight         1132.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_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                   19.3050(2)
_cell_length_b                   19.3050(2)
_cell_length_c                   19.3050(2)
_cell_measurement_reflns_used    1180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7613
_cell_measurement_theta_min      3.3304
_cell_volume                     7194.65(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2998
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         3.34
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96533
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     57
_refine_ls_number_reflns         964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0711
_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/[σ²(Fo²)+(0.1286P)²+1.5682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2216
_reflns_number_gt                789
_reflns_number_total             964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce06224g.txt
_cod_data_source_block           2
_cod_original_cell_volume        7194.64(13)
_cod_original_sg_symbol_H-M      I-43d
_cod_database_code               7207209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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
Be1 Be 1.0000 0.7500 0.6250 0.0300(16) Uani 1 4 d S
O1 O 1.00996(12) 0.81951(12) 0.57924(12) 0.0453(8) Uani 1 1 d .
O2 O 0.9189(4) 0.8208(4) 0.5080(5) 0.100(4) Uani 0.75 1 d P
O2' O 0.9476(13) 0.8009(13) 0.492(2) 0.122(13) Uani 0.25 1 d P
C1 C 0.97364(18) 0.93735(18) 0.43946(18) 0.0394(9) Uani 1 1 d .
H1 H 0.9342 0.9171 0.4207 0.047 Uiso 1 1 calc R
C2 C 1.00413(18) 0.90871(17) 0.49830(18) 0.0390(9) Uani 1 1 d .
C3 C 0.9748(2) 0.8431(2) 0.5299(2) 0.0526(11) 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
Be1 0.029(2) 0.029(2) 0.031(4) 0.000 0.000 0.000
O1 0.0469(14) 0.0458(15) 0.0431(13) 0.0138(12) -0.0070(11) -0.0066(12)
O2 0.065(4) 0.097(6) 0.136(6) 0.094(6) -0.069(4) -0.056(4)
O2' 0.097(19) 0.072(13) 0.20(3) 0.011(14) -0.101(19) -0.024(12)
C1 0.0338(16) 0.0392(18) 0.0450(19) 0.0062(16) -0.0052(16) -0.0035(15)
C2 0.0395(18) 0.0404(18) 0.0372(17) 0.0083(16) -0.0005(16) -0.0043(15)
C3 0.045(2) 0.058(2) 0.055(2) 0.022(2) -0.0130(19) -0.022(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Be Be 0.0005 0.0002 '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'
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
O1 Be1 O1 113.82(17) 26_664 .
O1 Be1 O1 107.34(8) 26_664 39_465
O1 Be1 O1 107.34(8) . 39_465
O1 Be1 O1 107.34(8) 26_664 16_646
O1 Be1 O1 107.34(8) . 16_646
O1 Be1 O1 113.82(17) 39_465 16_646
C3 O1 Be1 130.6(2) . .
O2' O2 C3 70(2) . .
O2 O2' C3 74(3) . .
C2 C1 C2 120.5(3) 7_674 .
C2 C1 H1 119.8 7_674 .
C2 C1 H1 119.8 . .
C1 C2 C1 119.5(3) 10_756 .
C1 C2 C3 120.3(3) 10_756 .
C1 C2 C3 120.1(3) . .
O2' C3 O2 35.1(15) . .
O2' C3 O1 116.3(12) . .
O2 C3 O1 127.2(4) . .
O2' C3 C2 119.0(16) . .
O2 C3 C2 118.7(4) . .
O1 C3 C2 114.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Be1 O1 1.618(2) 26_664
Be1 O1 1.618(2) .
Be1 O1 1.618(2) 39_465
Be1 O1 1.618(2) 16_646
O1 C3 1.256(4) .
O2 O2' 0.74(4) .
O2 C3 1.237(8) .
O2' C3 1.21(3) .
C1 C2 1.386(5) 7_674
C1 C2 1.394(5) .
C1 H1 0.9300 .
C2 C1 1.386(5) 10_756
C2 C3 1.515(5) .
