#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:11:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179830 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/26/7012652.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_7012652
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            'C40 H40 Be2 Cl3 Cu2 N4 O8'
_chemical_formula_weight         956.21
_chemical_name_systematic
;
Copper(I) Copper(II) Chloride Complex with
Beryllium 3-(4-Pyridyl)-2,4-pentanedionate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.0730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.9766(8)
_cell_length_b                   10.9883(3)
_cell_length_c                   14.3431(4)
_cell_measurement_temperature    153(2)
_cell_volume                     4124.1(2)
_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  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15058
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    1.283
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       prism
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.106
_refine_ls_goodness_of_fit_obs   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_restrained_S_obs      1.135
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_obs          0.0425
_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)+(0.0732P)²+2.3843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1361
_refine_ls_wR_factor_obs         0.1182
_reflns_number_observed          4598
_reflns_number_total             6254
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b212733d.txt
_cod_data_source_block           d24
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0732P)^2^+2.3843P] 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^)+(0.0732P)^2^+2.3843P] 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      C2/c
_cod_database_code               7012652
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu1 Cu 0.5000 0.62011(3) 0.2500 0.02751(11) Uani 1 d S .
Cu2 Cu 0.5000 0.31330(3) 0.2500 0.02179(10) Uani 1 d S .
Cl1 Cl 0.44962(2) 0.47073(4) 0.14135(3) 0.02240(12) Uani 1 d . .
Cl2 Cl 0.5000 0.10591(6) 0.2500 0.0305(2) Uani 1 d S .
Be1 Be 0.69774(10) 1.0131(2) -0.0941(2) 0.0233(5) Uani 1 d . .
O1 O 0.69667(5) 0.86956(12) -0.07137(10) 0.0237(3) Uani 1 d . .
O2 O 0.64284(5) 1.06389(13) -0.08832(11) 0.0256(3) Uani 1 d . .
O3 O 0.71086(6) 1.03403(14) -0.19609(11) 0.0288(3) Uani 1 d . .
O4 O 0.74362(5) 1.07825(13) -0.01568(10) 0.0236(3) Uani 1 d . .
N1 N 0.53927(6) 0.7104(2) 0.17159(11) 0.0228(3) Uani 1 d . .
N2 N 0.93942(6) 1.1846(2) -0.18961(12) 0.0230(3) Uani 1 d . .
C1 C 0.66662(7) 0.8252(2) -0.02356(13) 0.0205(3) Uani 1 d . .
C2 C 0.62696(7) 0.8931(2) 0.00010(13) 0.0202(3) Uani 1 d . .
C3 C 0.61542(7) 1.0101(2) -0.03924(15) 0.0218(4) Uani 1 d . .
C4 C 0.56882(8) 1.0774(2) -0.0283(2) 0.0303(4) Uani 1 d . .
H4A H 0.56735(8) 1.1550(2) -0.0596(2) 0.036 Uiso 1 d R .
H4B H 0.53878(8) 1.0312(2) -0.0571(2) 0.036 Uiso 1 d R .
H4C H 0.57055(8) 1.0893(2) 0.0387(2) 0.036 Uiso 1 d R .
C5 C 0.67385(8) 0.6937(2) 0.0027(2) 0.0280(4) Uani 1 d . .
H5A H 0.70249(8) 0.6623(2) -0.0184(2) 0.034 Uiso 1 d R .
H5B H 0.68003(8) 0.6849(2) 0.0711(2) 0.034 Uiso 1 d R .
H5C H 0.64360(8) 0.6494(2) -0.0279(2) 0.034 Uiso 1 d R .
C6 C 0.52486(8) 0.7103(2) 0.07535(13) 0.0233(4) Uani 1 d . .
H6A H 0.49499(8) 0.6646(2) 0.04472(13) 0.028 Uiso 1 d R .
C7 C 0.55101(8) 0.7710(2) 0.01770(13) 0.0236(4) Uani 1 d . .
H7A H 0.53858(8) 0.7696(2) -0.05095(13) 0.028 Uiso 1 d R .
C8 C 0.59488(7) 0.8347(2) 0.05925(13) 0.0205(3) Uani 1 d . .
C9 C 0.60952(10) 0.8377(3) 0.1591(2) 0.0372(5) Uani 1 d . .
H9A H 0.63904(10) 0.8835(3) 0.1912(2) 0.045 Uiso 1 d R .
C10 C 0.58093(10) 0.7764(3) 0.21192(15) 0.0370(5) Uani 1 d . .
H10A H 0.59154(10) 0.7797(3) 0.28079(15) 0.044 Uiso 1 d R .
C11 C 0.75430(8) 1.0717(2) -0.20551(14) 0.0261(4) Uani 1 d . .
C12 C 0.79388(7) 1.1101(2) -0.12763(14) 0.0226(4) Uani 1 d . .
C13 C 0.78568(7) 1.1119(2) -0.03376(13) 0.0211(3) Uani 1 d . .
C14 C 0.82593(8) 1.1543(2) 0.05075(14) 0.0259(4) Uani 1 d . .
H14A H 0.81333(8) 1.1488(2) 0.10770(14) 0.031 Uiso 1 d R .
H14B H 0.85579(8) 1.1043(2) 0.05796(14) 0.031 Uiso 1 d R .
H14C H 0.83455(8) 1.2373(2) 0.04097(14) 0.031 Uiso 1 d R .
C15 C 0.76032(10) 1.0719(3) -0.3071(2) 0.0402(6) Uani 1 d . .
H15A H 0.72932(10) 1.0434(3) -0.3496(2) 0.048 Uiso 1 d R .
H15B H 0.76757(10) 1.1528(3) -0.3252(2) 0.048 Uiso 1 d R .
H15C H 0.78799(10) 1.0188(3) -0.3111(2) 0.048 Uiso 1 d R .
C16 C 0.89893(8) 1.2579(2) -0.22371(15) 0.0288(4) Uani 1 d . .
H16A H 0.90284(8) 1.3251(2) -0.26408(15) 0.035 Uiso 1 d R .
C17 C 0.85188(8) 1.2403(2) -0.2023(2) 0.0302(4) Uani 1 d . .
H17A H 0.82422(8) 1.2952(2) -0.2276(2) 0.036 Uiso 1 d R .
C18 C 0.84473(7) 1.1432(2) -0.14440(14) 0.0234(4) Uani 1 d . .
C19 C 0.88762(7) 1.0719(2) -0.10557(14) 0.0247(4) Uani 1 d . .
H19A H 0.88542(7) 1.0071(2) -0.06184(14) 0.030 Uiso 1 d R .
C20 C 0.93333(8) 1.0947(2) -0.12989(14) 0.0238(4) Uani 1 d . .
H20A H 0.96204(8) 1.0433(2) -0.10304(14) 0.029 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 N1 120.10(10) . 2_655 ?
N1 Cu1 Cl1 105.40(5) . . ?
N1 Cu1 Cl1 114.01(5) 2_655 . ?
N1 Cu1 Cl1 114.01(5) . 2_655 ?
N1 Cu1 Cl1 105.40(5) 2_655 2_655 ?
Cl1 Cu1 Cl1 95.33(2) . 2_655 ?
N2 Cu2 N2 178.70(10) 7_665 8_466 ?
N2 Cu2 Cl2 90.65(5) 7_665 . ?
N2 Cu2 Cl2 90.65(5) 8_466 . ?
N2 Cu2 Cl1 83.44(5) 7_665 2_655 ?
N2 Cu2 Cl1 95.65(5) 8_466 2_655 ?
Cl2 Cu2 Cl1 133.838(11) . 2_655 ?
N2 Cu2 Cl1 95.65(5) 7_665 . ?
N2 Cu2 Cl1 83.44(5) 8_466 . ?
Cl2 Cu2 Cl1 133.838(12) . . ?
Cl1 Cu2 Cl1 92.32(2) 2_655 . ?
Cu1 Cl1 Cu2 86.18(2) . . ?
O3 Be1 O2 114.1(2) . . ?
O3 Be1 O1 110.1(2) . . ?
O2 Be1 O1 105.5(2) . . ?
O3 Be1 O4 105.6(2) . . ?
O2 Be1 O4 111.6(2) . . ?
O1 Be1 O4 109.8(2) . . ?
C1 O1 Be1 121.7(2) . . ?
C3 O2 Be1 122.1(2) . . ?
C11 O3 Be1 123.6(2) . . ?
C13 O4 Be1 123.5(2) . . ?
C6 N1 C10 116.5(2) . . ?
C6 N1 Cu1 121.40(13) . . ?
C10 N1 Cu1 122.05(13) . . ?
C20 N2 C16 117.2(2) . . ?
C20 N2 Cu2 121.12(14) . 7_665 ?
C16 N2 Cu2 120.26(13) . 7_665 ?
O1 C1 C2 123.0(2) . . ?
O1 C1 C5 116.3(2) . . ?
C2 C1 C5 120.7(2) . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 C8 121.1(2) . . ?
C1 C2 C8 119.1(2) . . ?
O2 C3 C2 122.7(2) . . ?
O2 C3 C4 116.1(2) . . ?
C2 C3 C4 121.2(2) . . ?
N1 C6 C7 123.6(2) . . ?
C8 C7 C6 119.7(2) . . ?
C7 C8 C9 117.1(2) . . ?
C7 C8 C2 121.8(2) . . ?
C9 C8 C2 121.0(2) . . ?
C10 C9 C8 119.8(2) . . ?
N1 C10 C9 123.2(2) . . ?
O3 C11 C12 123.3(2) . . ?
O3 C11 C15 114.8(2) . . ?
C12 C11 C15 121.9(2) . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 C18 119.6(2) . . ?
C13 C12 C18 120.7(2) . . ?
O4 C13 C12 122.7(2) . . ?
O4 C13 C14 115.6(2) . . ?
C12 C13 C14 121.7(2) . . ?
N2 C16 C17 122.6(2) . . ?
C16 C17 C18 120.3(2) . . ?
C17 C18 C19 116.5(2) . . ?
C17 C18 C12 123.2(2) . . ?
C19 C18 C12 120.2(2) . . ?
C20 C19 C18 120.0(2) . . ?
N2 C20 C19 123.3(2) . . ?
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
Cu1 N1 1.988(2) . ?
Cu1 N1 1.988(2) 2_655 ?
Cu1 Cl1 2.4372(5) . ?
Cu1 Cl1 2.4372(5) 2_655 ?
Cu2 N2 2.027(2) 7_665 ?
Cu2 N2 2.027(2) 8_466 ?
Cu2 Cl2 2.2789(8) . ?
Cu2 Cl1 2.4977(5) 2_655 ?
Cu2 Cl1 2.4977(5) . ?
Be1 O3 1.603(3) . ?
Be1 O2 1.604(3) . ?
Be1 O1 1.612(3) . ?
Be1 O4 1.623(3) . ?
O1 C1 1.279(2) . ?
O2 C3 1.283(2) . ?
O3 C11 1.281(3) . ?
O4 C13 1.279(2) . ?
N1 C6 1.340(2) . ?
N1 C10 1.344(3) . ?
N2 C20 1.344(3) . ?
N2 C16 1.349(3) . ?
N2 Cu2 2.027(2) 7_665 ?
C1 C2 1.412(3) . ?
C1 C5 1.494(3) . ?
C2 C3 1.408(3) . ?
C2 C8 1.496(3) . ?
C3 C4 1.499(3) . ?
C6 C7 1.382(3) . ?
C7 C8 1.380(3) . ?
C8 C9 1.390(3) . ?
C9 C10 1.381(3) . ?
C11 C12 1.409(3) . ?
C11 C15 1.504(3) . ?
C12 C13 1.417(3) . ?
C12 C18 1.494(3) . ?
C13 C14 1.492(3) . ?
C16 C17 1.390(3) . ?
C17 C18 1.394(3) . ?
C18 C19 1.396(3) . ?
C19 C20 1.384(3) . ?
