#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012649.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_7012649
loop_
_publ_author_name
'Vreshch, Volodimir D.'
'Chernega, Alexander N.'
'Howard, Judith A. K.'
'Sieler, Joachim'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 Two-step construction of molecular and polymeric mixed-metal Cu(Co)/Be
 complexes employing functionality of a pyridyl substituted
 acetylacetonateElectronic supplementary information (ESI) available:
 synthesis and crystallography. See
 http://www.rsc.org/suppdata/dt/b2/b212733d/
;
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1707
_journal_paper_doi               10.1039/b212733d
_journal_year                    2003
_chemical_formula_sum            'C21 H24 Be N2 O5'
_chemical_formula_weight         393.43
_chemical_name_systematic
;
Beryllium 3-(4-Pyridyl)-2,4-pentanedionate, Methanol Solvate
;
_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
_cell_angle_alpha                94.020(2)
_cell_angle_beta                 114.8270(10)
_cell_angle_gamma                102.1680(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6272(3)
_cell_length_b                   10.6028(3)
_cell_length_c                   11.3100(5)
_cell_measurement_temperature    153(2)
_cell_volume                     1007.73(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12286
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.092
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       prism
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.091
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.140
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_obs          0.0519
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0969P)²+0.1799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1647
_refine_ls_wR_factor_obs         0.1530
_reflns_number_observed          4365
_reflns_number_total             6048
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b212733d.txt
_cod_data_source_block           d23
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+0.1799P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0969P)^2^+0.1799P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012649
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Be1 Be 0.1054(2) 0.3955(2) 0.2881(2) 0.0240(3) Uani 1 d . .
O1 O -0.05255(12) 0.27616(10) 0.22934(9) 0.0254(2) Uani 1 d . .
O2 O 0.14709(11) 0.42033(9) 0.16590(9) 0.0237(2) Uani 1 d . .
O3 O 0.24827(11) 0.36053(9) 0.40759(9) 0.0243(2) Uani 1 d . .
O4 O 0.07771(12) 0.52518(10) 0.34641(9) 0.0250(2) Uani 1 d . .
N1 N -0.30004(15) 0.00030(12) -0.37142(11) 0.0276(3) Uani 1 d . .
N2 N 0.57513(14) 0.76108(12) 0.95621(11) 0.0272(3) Uani 1 d . .
C1 C -0.1213(2) 0.21429(13) 0.10990(12) 0.0214(3) Uani 1 d . .
C2 C -0.06519(15) 0.24400(12) 0.01605(12) 0.0198(2) Uani 1 d . .
C3 C 0.06843(15) 0.35067(13) 0.05013(12) 0.0204(2) Uani 1 d . .
C4 C 0.1225(2) 0.39113(14) -0.05100(13) 0.0255(3) Uani 1 d . .
H4C H 0.2143(2) 0.46491(14) -0.01049(13) 0.031 Uiso 1 d R .
H4B H 0.1489(2) 0.31947(14) -0.08594(13) 0.031 Uiso 1 d R .
H4A H 0.0389(2) 0.41492(14) -0.12150(13) 0.031 Uiso 1 d R .
C5 C -0.2667(2) 0.10503(14) 0.07674(14) 0.0266(3) Uani 1 d . .
H5C H -0.2857(2) 0.10040(14) 0.15334(14) 0.032 Uiso 1 d R .
H5B H -0.3564(2) 0.12170(14) 0.00596(14) 0.032 Uiso 1 d R .
H5A H -0.2511(2) 0.02336(14) 0.04982(14) 0.032 Uiso 1 d R .
C6 C -0.1600(2) -0.00733(14) -0.28011(13) 0.0270(3) Uani 1 d . .
H6A H -0.1117(2) -0.06979(14) -0.30230(13) 0.032 Uiso 1 d R .
C7 C -0.0797(2) 0.07089(14) -0.15514(13) 0.0242(3) Uani 1 d . .
H7A H 0.0209(2) 0.06124(14) -0.09305(13) 0.029 Uiso 1 d R .
C8 C -0.14564(15) 0.16251(12) -0.11933(12) 0.0207(2) Uani 1 d . .
C9 C -0.2911(2) 0.17172(15) -0.21503(13) 0.0291(3) Uani 1 d . .
H9A H -0.3419(2) 0.23385(15) -0.19627(13) 0.035 Uiso 1 d R .
C10 C -0.3626(2) 0.0896(2) -0.33762(14) 0.0311(3) Uani 1 d . .
H10A H -0.4627(2) 0.0977(2) -0.40220(14) 0.037 Uiso 1 d R .
C11 C 0.32374(15) 0.43119(12) 0.52347(12) 0.0203(2) Uani 1 d . .
C12 C 0.28698(15) 0.54538(12) 0.55878(12) 0.0199(2) Uani 1 d . .
C13 C 0.1631(2) 0.58794(13) 0.46531(12) 0.0212(3) Uani 1 d . .
C14 C 0.1225(2) 0.71015(14) 0.49884(14) 0.0280(3) Uani 1 d . .
H14C H 0.0353(2) 0.72288(14) 0.42270(14) 0.034 Uiso 1 d R .
H14B H 0.0933(2) 0.70177(14) 0.56989(14) 0.034 Uiso 1 d R .
H14A H 0.2130(2) 0.78405(14) 0.52576(14) 0.034 Uiso 1 d R .
C15 C 0.4571(2) 0.38633(14) 0.62154(13) 0.0258(3) Uani 1 d . .
H15C H 0.4652(2) 0.30745(14) 0.58075(13) 0.031 Uiso 1 d R .
H15B H 0.5547(2) 0.45336(14) 0.65091(13) 0.031 Uiso 1 d R .
H15A H 0.4370(2) 0.36956(14) 0.69601(13) 0.031 Uiso 1 d R .
C16 C 0.4588(2) 0.65327(14) 0.92904(13) 0.0280(3) Uani 1 d . .
H16A H 0.4409(2) 0.62370(14) 1.00104(13) 0.034 Uiso 1 d R .
C17 C 0.3609(2) 0.58134(14) 0.80232(13) 0.0260(3) Uani 1 d . .
H17A H 0.2794(2) 0.50394(14) 0.78845(13) 0.031 Uiso 1 d R .
C18 C 0.38365(15) 0.62198(12) 0.69615(12) 0.0208(2) Uani 1 d . .
C19 C 0.5041(2) 0.73440(14) 0.72371(14) 0.0286(3) Uani 1 d . .
H19A H 0.5252(2) 0.76591(14) 0.65380(14) 0.034 Uiso 1 d R .
C20 C 0.5955(2) 0.80010(15) 0.85347(14) 0.0302(3) Uani 1 d . .
H20A H 0.6774(2) 0.87822(15) 0.87012(14) 0.036 Uiso 1 d R .
O5 O 0.2523(5) 0.2085(2) 0.7582(2) 0.0467(9) Uani 0.762(10) d P .
O5A O 0.3488(16) 0.1724(14) 0.7776(7) 0.081(6) Uani 0.238(10) d P .
C21 C 0.2208(2) 0.0973(2) 0.6671(2) 0.0465(4) Uani 1 d . .
H1O H 0.3092(2) 0.1990(2) 0.8404(2) 0.056 Uiso 1 d R .
H21A H 0.1994(2) 0.1172(2) 0.5802(2) 0.056 Uiso 1 d R .
H21B H 0.1340(2) 0.0173(2) 0.6630(2) 0.056 Uiso 1 d R .
H21C H 0.3189(2) 0.0574(2) 0.6963(2) 0.056 Uiso 1 d R .
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'
Be Be 0.0005 0.0002 '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'
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
_geom_angle_publ_flag
O4 Be1 O1 111.24(12) . . ?
O4 Be1 O3 106.85(10) . . ?
O1 Be1 O3 110.95(12) . . ?
O4 Be1 O2 110.41(11) . . ?
O1 Be1 O2 105.99(10) . . ?
O3 Be1 O2 111.46(12) . . ?
C1 O1 Be1 124.06(10) . . ?
C3 O2 Be1 123.87(11) . . ?
C11 O3 Be1 123.21(10) . . ?
C13 O4 Be1 123.84(10) . . ?
C6 N1 C10 116.47(11) . . ?
C16 N2 C20 116.55(12) . . ?
O1 C1 C2 123.06(12) . . ?
O1 C1 C5 115.05(11) . . ?
C2 C1 C5 121.88(11) . . ?
C1 C2 C3 119.94(11) . . ?
C1 C2 C8 120.24(11) . . ?
C3 C2 C8 119.82(11) . . ?
O2 C3 C2 122.95(11) . . ?
O2 C3 C4 116.06(11) . . ?
C2 C3 C4 120.96(11) . . ?
N1 C6 C7 123.57(12) . . ?
C6 C7 C8 120.00(12) . . ?
C7 C8 C9 116.56(11) . . ?
C7 C8 C2 121.14(11) . . ?
C9 C8 C2 122.28(11) . . ?
C10 C9 C8 119.44(13) . . ?
N1 C10 C9 123.95(13) . . ?
O3 C11 C12 123.09(11) . . ?
O3 C11 C15 116.02(11) . . ?
C12 C11 C15 120.89(11) . . ?
C13 C12 C11 120.47(11) . . ?
C13 C12 C18 120.57(11) . . ?
C11 C12 C18 118.95(11) . . ?
O4 C13 C12 122.47(11) . . ?
O4 C13 C14 115.64(11) . . ?
C12 C13 C14 121.89(11) . . ?
N2 C16 C17 123.88(12) . . ?
C18 C17 C16 119.23(12) . . ?
C19 C18 C17 117.17(11) . . ?
C19 C18 C12 121.21(11) . . ?
C17 C18 C12 121.58(11) . . ?
C18 C19 C20 119.54(12) . . ?
N2 C20 C19 123.64(13) . . ?
O5A O5 C21 66.6(4) . . ?
O5 O5A C21 70.0(7) . . ?
O5A C21 O5 43.4(7) . . ?
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
Be1 O4 1.604(2) . ?
Be1 O1 1.606(2) . ?
Be1 O3 1.606(2) . ?
Be1 O2 1.616(2) . ?
O1 C1 1.2787(15) . ?
O2 C3 1.2764(15) . ?
O3 C11 1.2807(15) . ?
O4 C13 1.2816(15) . ?
N1 C6 1.334(2) . ?
N1 C10 1.337(2) . ?
N2 C16 1.333(2) . ?
N2 C20 1.336(2) . ?
C1 C2 1.405(2) . ?
C1 C5 1.502(2) . ?
C2 C3 1.411(2) . ?
C2 C8 1.492(2) . ?
C3 C4 1.496(2) . ?
C6 C7 1.390(2) . ?
C7 C8 1.390(2) . ?
C8 C9 1.394(2) . ?
C9 C10 1.390(2) . ?
C11 C12 1.408(2) . ?
C11 C15 1.497(2) . ?
C12 C13 1.406(2) . ?
C12 C18 1.493(2) . ?
C13 C14 1.498(2) . ?
C16 C17 1.390(2) . ?
C17 C18 1.389(2) . ?
C18 C19 1.387(2) . ?
C19 C20 1.388(2) . ?
O5 O5A 1.02(2) . ?
O5 C21 1.400(3) . ?
O5A C21 1.367(7) . ?
