#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:40:30 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301839 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/14/4331496.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4331496
loop_
_publ_author_name
'Tong, Yi-Ping'
'Zheng, Shao-Liang'
'Chen, Xiao-Ming'
_publ_section_title
;
 Syntheses, Structures, Photoluminescence, and Theoretical Studies of a
 Class of Beryllium(II) Compounds of Aromatic N,O-Chelate Ligands
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4270
_journal_page_last               4275
_journal_paper_doi               10.1021/ic0501059
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C26 H18 Be N4 O2'
_chemical_formula_weight         427.45
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_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                   9.6525(3)
_cell_length_b                   9.6525(3)
_cell_length_c                   22.4773(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2094.23(18)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker,2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL, V6.10 (Sheldrick,2000)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13145
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.198
_refine_diff_density_min         -0.145
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1530
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0425
_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)+(0.0569P)²+0.2587P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                1290
_reflns_number_total             1530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0501059sup1.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               4331496
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'
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
N1 N 1.04139(17) 0.14334(17) 0.05485(6) 0.0430(4) Uani 1 1 d .
N2 N 0.8885(2) 0.2107(2) 0.12186(8) 0.0585(5) Uani 1 1 d .
H2A H 0.8313 0.2629 0.1408 0.070 Uiso 1 1 calc R
O1 O 1.13406(16) 0.31342(15) -0.02526(6) 0.0531(4) Uani 1 1 d .
Be1 Be 1.1611(3) 0.1611(3) 0.0000 0.0442(8) Uani 1 2 d S
C1 C 1.0472(2) 0.4071(2) -0.00387(9) 0.0459(5) Uani 1 1 d .
C2 C 1.0421(2) 0.5397(2) -0.02964(10) 0.0561(5) Uani 1 1 d .
H2B H 1.1001 0.5608 -0.0614 0.067 Uiso 1 1 calc R
C3 C 0.9525(3) 0.6383(2) -0.00844(12) 0.0662(7) Uani 1 1 d .
H3A H 0.9507 0.7252 -0.0263 0.079 Uiso 1 1 calc R
C4 C 0.8655(3) 0.6116(3) 0.03853(12) 0.0701(7) Uani 1 1 d .
H4A H 0.8042 0.6791 0.0519 0.084 Uiso 1 1 calc R
C5 C 0.8700(3) 0.4852(3) 0.06527(11) 0.0603(6) Uani 1 1 d .
H5A H 0.8125 0.4677 0.0976 0.072 Uiso 1 1 calc R
C6 C 0.9589(2) 0.3815(2) 0.04525(8) 0.0455(5) Uani 1 1 d .
C7 C 0.9637(2) 0.2465(2) 0.07357(8) 0.0447(5) Uani 1 1 d .
C8 C 0.9205(3) 0.0745(2) 0.13530(9) 0.0555(5) Uani 1 1 d .
C9 C 0.8751(3) -0.0133(4) 0.18035(11) 0.0823(9) Uani 1 1 d .
H9A H 0.8121 0.0158 0.2091 0.099 Uiso 1 1 calc R
C10 C 0.9286(4) -0.1457(3) 0.18010(12) 0.0862(9) Uani 1 1 d .
H10A H 0.8998 -0.2084 0.2090 0.103 Uiso 1 1 calc R
C11 C 1.0234(3) -0.1870(3) 0.13813(11) 0.0773(8) Uani 1 1 d .
H11A H 1.0575 -0.2771 0.1396 0.093 Uiso 1 1 calc R
C12 C 1.0694(3) -0.1001(2) 0.09415(10) 0.0606(6) Uani 1 1 d .
H12A H 1.1343 -0.1291 0.0662 0.073 Uiso 1 1 calc R
C13 C 1.0157(2) 0.0322(2) 0.09306(8) 0.0463(5) Uani 1 1 d .
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 0.0000 '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'
Be Be 0.0005 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C7 N1 C13 106.49(16) . .
C7 N1 Be1 122.92(16) . .
C13 N1 Be1 130.14(15) . .
C7 N2 C8 107.41(17) . .
C7 N2 H2A 126.3 . .
C8 N2 H2A 126.3 . .
C1 O1 Be1 127.08(15) . .
O1 Be1 O1 115.3(3) 7_645 .
O1 Be1 N1 103.87(7) 7_645 7_645
O1 Be1 N1 110.59(7) . 7_645
O1 Be1 N1 110.59(7) 7_645 .
O1 Be1 N1 103.87(7) . .
N1 Be1 N1 113.0(2) 7_645 .
O1 C1 C2 119.6(2) . .
O1 C1 C6 123.06(19) . .
C2 C1 C6 117.3(2) . .
C3 C2 C1 120.7(2) . .
C3 C2 H2B 119.6 . .
C1 C2 H2B 119.6 . .
C2 C3 C4 121.5(2) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C5 C4 C3 119.2(2) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
C4 C5 C6 121.4(2) . .
C4 C5 H5A 119.3 . .
C6 C5 H5A 119.3 . .
C5 C6 C1 119.8(2) . .
C5 C6 C7 121.53(19) . .
C1 C6 C7 118.64(18) . .
N1 C7 N2 111.65(19) . .
N1 C7 C6 123.89(18) . .
N2 C7 C6 124.46(18) . .
C13 C8 N2 106.21(18) . .
C13 C8 C9 121.9(2) . .
N2 C8 C9 131.9(2) . .
C10 C9 C8 116.4(3) . .
C10 C9 H9A 121.8 . .
C8 C9 H9A 121.8 . .
C11 C10 C9 121.4(3) . .
C11 C10 H10A 119.3 . .
C9 C10 H10A 119.3 . .
C12 C11 C10 122.2(3) . .
C12 C11 H11A 118.9 . .
C10 C11 H11A 118.9 . .
C11 C12 C13 117.3(2) . .
C11 C12 H12A 121.4 . .
C13 C12 H12A 121.4 . .
C12 C13 C8 120.8(2) . .
C12 C13 N1 131.0(2) . .
C8 C13 N1 108.23(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C7 1.316(2) .
N1 C13 1.397(2) .
N1 Be1 1.698(3) .
N2 C7 1.351(2) .
N2 C8 1.383(3) .
N2 H2A 0.8600 .
O1 C1 1.323(2) .
O1 Be1 1.598(3) .
Be1 O1 1.598(3) 7_645
Be1 N1 1.698(3) 7_645
C1 C2 1.406(3) .
C1 C6 1.416(3) .
C2 C3 1.371(3) .
C2 H2B 0.9300 .
C3 C4 1.374(4) .
C3 H3A 0.9300 .
C4 C5 1.360(4) .
C4 H4A 0.9300 .
C5 C6 1.393(3) .
C5 H5A 0.9300 .
C6 C7 1.451(3) .
C8 C13 1.383(3) .
C8 C9 1.391(3) .
C9 C10 1.378(4) .
C9 H9A 0.9300 .
C10 C11 1.374(4) .
C10 H10A 0.9300 .
C11 C12 1.371(3) .
C11 H11A 0.9300 .
C12 C13 1.378(3) .
C12 H12A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O1 0.86 2.14 2.849(2) 139.5 4_565
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C1 O1 Be1 O1 -115.3(2) 7_645
C1 O1 Be1 N1 127.29(18) 7_645
C1 O1 Be1 N1 5.8(3) .
C7 N1 Be1 O1 115.90(18) 7_645
C13 N1 Be1 O1 -55.3(3) 7_645
C7 N1 Be1 O1 -8.3(3) .
C13 N1 Be1 O1 -179.53(17) .
C7 N1 Be1 N1 -128.17(18) 7_645
C13 N1 Be1 N1 60.61(17) 7_645
Be1 O1 C1 C2 176.3(2) .
Be1 O1 C1 C6 -2.5(3) .
O1 C1 C2 C3 179.7(2) .
C6 C1 C2 C3 -1.4(3) .
C1 C2 C3 C4 0.2(4) .
C2 C3 C4 C5 1.2(4) .
C3 C4 C5 C6 -1.3(4) .
C4 C5 C6 C1 0.1(4) .
C4 C5 C6 C7 -179.8(2) .
O1 C1 C6 C5 -179.9(2) .
C2 C1 C6 C5 1.2(3) .
O1 C1 C6 C7 0.0(3) .
C2 C1 C6 C7 -178.82(19) .
C13 N1 C7 N2 0.2(2) .
Be1 N1 C7 N2 -172.85(17) .
C13 N1 C7 C6 -179.29(18) .
Be1 N1 C7 C6 7.7(3) .
C8 N2 C7 N1 0.2(2) .
C8 N2 C7 C6 179.6(2) .
C5 C6 C7 N1 176.99(19) .
C1 C6 C7 N1 -2.9(3) .
C5 C6 C7 N2 -2.4(3) .
C1 C6 C7 N2 177.67(19) .
C7 N2 C8 C13 -0.5(2) .
C7 N2 C8 C9 179.3(3) .
C13 C8 C9 C10 -1.0(4) .
N2 C8 C9 C10 179.4(3) .
C8 C9 C10 C11 1.1(5) .
C9 C10 C11 C12 -0.4(5) .
C10 C11 C12 C13 -0.5(4) .
C11 C12 C13 C8 0.7(3) .
C11 C12 C13 N1 179.7(2) .
N2 C8 C13 C12 179.77(19) .
C9 C8 C13 C12 0.0(4) .
N2 C8 C13 N1 0.6(2) .
C9 C8 C13 N1 -179.2(2) .
C7 N1 C13 C12 -179.5(2) .
Be1 N1 C13 C12 -7.2(3) .
C7 N1 C13 C8 -0.5(2) .
Be1 N1 C13 C8 171.9(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337838
