#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:53:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180101 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/47/7054700.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_7054700
loop_
_publ_author_name
'Reglinski, John'
'Kennedy, Alan R.'
'Steel, Graham'
_publ_section_title
;
 Tetradentate Schiff base beryllium complexes
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              2437
_journal_paper_doi               10.1039/C4NJ01949K
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C32 H32 Be2 N4 O6'
_chemical_formula_weight         586.64
_chemical_name_systematic
;
 ?
;
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-15 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                106.505(6)
_cell_angle_beta                 92.538(6)
_cell_angle_gamma                97.889(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5367(6)
_cell_length_b                   8.8067(6)
_cell_length_c                   10.1596(7)
_cell_measurement_reflns_used    10095
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     722.60(9)
_computing_cell_refinement       'CrystalClear-SM '
_computing_data_reduction        'CrystalClear-SM '
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11389
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.16
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear Expert'
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0405P)²+0.1907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                2617
_reflns_number_total             3281
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4nj01949k2.cif
_cod_data_source_block           be
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7054700--7054701.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Be1 Be 0.71155(18) 0.20814(18) 0.97889(17) 0.0214(3) Uani 1 1 d .
O1 O 0.82148(10) 0.31776(10) 1.10989(9) 0.0235(2) Uani 1 1 d .
O1W O 0.09958(12) 0.36049(12) 0.88322(12) 0.0348(3) Uani 1 1 d .
O2 O 0.77327(10) 0.22339(10) 0.83752(9) 0.0229(2) Uani 1 1 d .
N1 N 0.71067(11) 0.01223(11) 0.98185(10) 0.0193(2) Uani 1 1 d .
N2 N 0.52222(11) 0.26092(11) 0.98135(10) 0.0192(2) Uani 1 1 d .
C1 C 0.90751(13) 0.26570(14) 1.19478(12) 0.0203(2) Uani 1 1 d .
C2 C 1.00807(14) 0.37554(14) 1.30360(13) 0.0242(3) Uani 1 1 d .
H2 H 1.0171 0.4871 1.3136 0.029 Uiso 1 1 calc R
C3 C 1.09372(14) 0.32362(15) 1.39603(13) 0.0248(3) Uani 1 1 d .
H3 H 1.1611 0.4002 1.4686 0.030 Uiso 1 1 calc R
C4 C 1.08344(15) 0.16045(15) 1.38511(13) 0.0249(3) Uani 1 1 d .
H4 H 1.1408 0.1261 1.4508 0.030 Uiso 1 1 calc R
C5 C 0.98830(14) 0.05046(14) 1.27704(13) 0.0231(3) Uani 1 1 d .
H5 H 0.9818 -0.0607 1.2676 0.028 Uiso 1 1 calc R
C6 C 0.90089(13) 0.10008(14) 1.18071(12) 0.0200(2) Uani 1 1 d .
C7 C 0.80429(13) -0.02107(14) 1.06914(12) 0.0200(2) Uani 1 1 d .
H7 H 0.8102 -0.1305 1.0597 0.024 Uiso 1 1 calc R
C8 C 0.61716(14) -0.11699(13) 0.86906(12) 0.0207(2) Uani 1 1 d .
H8A H 0.6792 -0.1355 0.7874 0.025 Uiso 1 1 calc R
H8B H 0.5192 -0.0789 0.8446 0.025 Uiso 1 1 calc R
C9 C 0.43051(14) 0.27774(14) 1.10263(12) 0.0212(2) Uani 1 1 d .
H9A H 0.3338 0.3231 1.0874 0.025 Uiso 1 1 calc R
H9B H 0.4950 0.3535 1.1843 0.025 Uiso 1 1 calc R
C10 C 0.46032(14) 0.29627(13) 0.87760(12) 0.0204(2) Uani 1 1 d .
H10 H 0.3608 0.3334 0.8859 0.024 Uiso 1 1 calc R
C11 C 0.53259(14) 0.28301(13) 0.75017(12) 0.0213(3) Uani 1 1 d .
C12 C 0.44599(15) 0.31010(15) 0.64012(13) 0.0265(3) Uani 1 1 d .
H12 H 0.3427 0.3377 0.6518 0.032 Uiso 1 1 calc R
C13 C 0.50911(16) 0.29713(17) 0.51584(14) 0.0310(3) Uani 1 1 d .
H13 H 0.4504 0.3161 0.4420 0.037 Uiso 1 1 calc R
C14 C 0.66097(16) 0.25567(16) 0.49985(14) 0.0297(3) Uani 1 1 d .
H14 H 0.7044 0.2446 0.4137 0.036 Uiso 1 1 calc R
C15 C 0.74888(15) 0.23054(15) 0.60663(13) 0.0255(3) Uani 1 1 d .
H15 H 0.8522 0.2035 0.5935 0.031 Uiso 1 1 calc R
C16 C 0.68733(14) 0.24455(13) 0.73466(12) 0.0209(2) Uani 1 1 d .
H1W H -0.005(3) 0.334(2) 0.877(2) 0.063(6) Uiso 1 1 d .
H2W H 0.116(2) 0.464(3) 0.8899(19) 0.056(5) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 O2 113.60(10) . .
O1 Be1 N1 106.25(10) . .
O2 Be1 N1 108.24(10) . .
O1 Be1 N2 110.62(10) . .
O2 Be1 N2 105.62(10) . .
N1 Be1 N2 112.62(9) . .
C1 O1 Be1 125.47(9) . .
H1W O1W H2W 105.0(17) . .
C16 O2 Be1 126.05(10) . .
C7 N1 C8 120.51(10) . .
C7 N1 Be1 121.05(9) . .
C8 N1 Be1 117.84(9) . .
C10 N2 C9 117.13(10) . .
C10 N2 Be1 120.36(10) . .
C9 N2 Be1 122.39(10) . .
O1 C1 C2 120.15(10) . .
O1 C1 C6 121.93(10) . .
C2 C1 C6 117.92(11) . .
C3 C2 C1 120.88(11) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 121.34(11) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 118.65(11) . .
C5 C4 H4 120.7 . .
C3 C4 H4 120.7 . .
C4 C5 C6 121.14(11) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 120.02(10) . .
C5 C6 C7 118.50(10) . .
C1 C6 C7 121.48(11) . .
N1 C7 C6 123.20(10) . .
N1 C7 H7 118.4 . .
C6 C7 H7 118.4 . .
N1 C8 C9 116.61(10) . 2_657
N1 C8 H8A 108.1 . .
C9 C8 H8A 108.1 2_657 .
N1 C8 H8B 108.1 . .
C9 C8 H8B 108.1 2_657 .
H8A C8 H8B 107.3 . .
N2 C9 C8 111.79(9) . 2_657
N2 C9 H9A 109.3 . .
C8 C9 H9A 109.3 2_657 .
N2 C9 H9B 109.3 . .
C8 C9 H9B 109.3 2_657 .
H9A C9 H9B 107.9 . .
N2 C10 C11 124.18(11) . .
N2 C10 H10 117.9 . .
C11 C10 H10 117.9 . .
C12 C11 C16 120.05(11) . .
C12 C11 C10 118.60(11) . .
C16 C11 C10 121.35(11) . .
C13 C12 C11 120.81(12) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C14 119.00(12) . .
C12 C13 H13 120.5 . .
C14 C13 H13 120.5 . .
C15 C14 C13 121.26(13) . .
C15 C14 H14 119.4 . .
C13 C14 H14 119.4 . .
C14 C15 C16 120.67(12) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
O2 C16 C15 120.43(11) . .
O2 C16 C11 121.38(11) . .
C15 C16 C11 118.19(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Be1 O1 1.5794(17) .
Be1 O2 1.5861(18) .
Be1 N1 1.7331(18) .
Be1 N2 1.7413(18) .
O1 C1 1.3246(14) .
O1W H1W 0.89(2) .
O1W H2W 0.89(2) .
O2 C16 1.3211(14) .
N1 C7 1.2886(15) .
N1 C8 1.4744(14) .
N2 C10 1.2921(15) .
N2 C9 1.4720(15) .
C1 C2 1.4055(16) .
C1 C6 1.4174(16) .
C2 C3 1.3786(17) .
C2 H2 0.9500 .
C3 C4 1.3996(18) .
C3 H3 0.9500 .
C4 C5 1.3799(17) .
C4 H4 0.9500 .
C5 C6 1.4048(16) .
C5 H5 0.9500 .
C6 C7 1.4462(16) .
C7 H7 0.9500 .
C8 C9 1.5283(16) 2_657
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C8 1.5283(16) 2_657
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.4404(17) .
C10 H10 0.9500 .
C11 C12 1.4071(17) .
C11 C16 1.4126(17) .
C12 C13 1.3758(19) .
C12 H12 0.9500 .
C13 C14 1.398(2) .
C13 H13 0.9500 .
C14 C15 1.3780(18) .
C14 H14 0.9500 .
C15 C16 1.4037(18) .
C15 H15 0.9500 .
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
O2 Be1 O1 C1 -112.47(12) .
N1 Be1 O1 C1 6.42(16) .
N2 Be1 O1 C1 128.96(11) .
O1 Be1 O2 C16 -131.87(11) .
N1 Be1 O2 C16 110.38(11) .
N2 Be1 O2 C16 -10.46(14) .
O1 Be1 N1 C7 -8.26(15) .
O2 Be1 N1 C7 114.09(12) .
N2 Be1 N1 C7 -129.52(11) .
O1 Be1 N1 C8 -179.46(9) .
O2 Be1 N1 C8 -57.11(13) .
N2 Be1 N1 C8 59.28(14) .
O1 Be1 N2 C10 125.57(11) .
O2 Be1 N2 C10 2.25(14) .
N1 Be1 N2 C10 -115.70(11) .
O1 Be1 N2 C9 -50.34(14) .
O2 Be1 N2 C9 -173.66(9) .
N1 Be1 N2 C9 68.40(13) .
Be1 O1 C1 C2 176.29(11) .
Be1 O1 C1 C6 -4.34(18) .
O1 C1 C2 C3 177.47(11) .
C6 C1 C2 C3 -1.93(18) .
C1 C2 C3 C4 -0.14(19) .
C2 C3 C4 C5 1.68(19) .
C3 C4 C5 C6 -1.09(19) .
C4 C5 C6 C1 -1.00(18) .
C4 C5 C6 C7 179.53(11) .
O1 C1 C6 C5 -176.90(11) .
C2 C1 C6 C5 2.49(17) .
O1 C1 C6 C7 2.54(18) .
C2 C1 C6 C7 -178.07(11) .
C8 N1 C7 C6 179.05(11) .
Be1 N1 C7 C6 8.08(17) .
C5 C6 C7 N1 174.54(11) .
C1 C6 C7 N1 -4.91(18) .
C7 N1 C8 C9 29.68(15) 2_657
Be1 N1 C8 C9 -159.07(10) 2_657
C10 N2 C9 C8 117.02(11) 2_657
Be1 N2 C9 C8 -66.95(13) 2_657
C9 N2 C10 C11 -178.56(10) .
Be1 N2 C10 C11 5.32(16) .
N2 C10 C11 C12 173.82(11) .
N2 C10 C11 C16 -6.51(18) .
C16 C11 C12 C13 1.04(18) .
C10 C11 C12 C13 -179.28(12) .
C11 C12 C13 C14 0.3(2) .
C12 C13 C14 C15 -1.1(2) .
C13 C14 C15 C16 0.59(19) .
Be1 O2 C16 C15 -169.72(11) .
Be1 O2 C16 C11 10.85(17) .
C14 C15 C16 O2 -178.68(11) .
C14 C15 C16 C11 0.77(17) .
C12 C11 C16 O2 177.87(10) .
C10 C11 C16 O2 -1.80(17) .
C12 C11 C16 C15 -1.58(17) .
C10 C11 C16 C15 178.75(11) .
