#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:44:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180353 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/22/7202249.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_7202249
loop_
_publ_author_name
'Burrows, Andrew D.'
'Cassar, Kevin'
'Mahon, Mary F.'
'Rigby, Sean P.'
'Warren, John E.'
_publ_section_title
;
 Synthesis and characterisation of metal--organic frameworks containing
 bis(β-diketonate) linkers
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1474
_journal_paper_doi               10.1039/b808350a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C24 H40 O12 Zn2'
_chemical_formula_weight         649.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 109.048(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.470(3)
_cell_length_b                   13.926(3)
_cell_length_c                   10.476(3)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.451
_cell_volume                     1443.8(7)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8 SMX'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.69040
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9446
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.72
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabloid
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.533
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0853
_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)+(0.1209P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                4992
_reflns_number_total             6168
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808350a.txt
_cod_data_source_block           compound_3_bath233
_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.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1443.9(6)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7202249
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.91784(8) 0.29937(5) 0.27852(8) 0.0250(2) Uani 1 1 d . . .
Zn2 Zn 0.72148(8) 0.14006(5) 0.08223(8) 0.0251(2) Uani 1 1 d . . .
O1 O 0.9208(5) 0.4312(4) 0.1932(6) 0.0349(13) Uani 1 1 d . . .
O2 O 0.7322(5) 0.2868(4) 0.1220(5) 0.0280(11) Uani 1 1 d . . .
O3 O 0.8777(6) 0.1524(4) 0.2675(5) 0.0283(11) Uani 1 1 d . . .
O4 O 0.8067(6) 0.0083(4) 0.0789(5) 0.0336(12) Uani 1 1 d . . .
O5 O 0.4231(5) 0.6303(4) 0.0970(5) 0.0328(12) Uani 1 1 d . . .
O6 O 0.4161(6) 0.5937(4) -0.1678(5) 0.0326(12) Uani 1 1 d . . .
O7 O 1.1689(5) -0.1547(4) 0.5846(6) 0.0331(12) Uani 1 1 d . . .
O8 O 0.9033(5) -0.1915(4) 0.5767(5) 0.0340(12) Uani 1 1 d . . .
O9 O 1.0496(6) 0.2595(5) 0.1517(6) 0.0411(14) Uani 1 1 d . . .
O10 O 0.8486(6) 0.1799(5) -0.0483(6) 0.0408(14) Uani 1 1 d . . .
O11 O 1.4436(14) -0.1852(12) 0.6215(18) 0.073(5) Uani 0.50 1 d PD A 1
H11 H 1.3635 -0.1689 0.6104 0.088 Uiso 0.50 1 calc PR A 1
O12 O 1.2204(12) 0.4178(8) 0.1615(12) 0.036(3) Uani 0.50 1 d PD B 1
H12 H 1.1556 0.3820 0.1608 0.044 Uiso 0.50 1 calc PR B 1
O11A O 1.3786(17) -0.3723(13) 0.5558(14) 0.073(5) Uani 0.50 1 d PD C 2
H11D H 1.3918 -0.3906 0.6354 0.088 Uiso 0.50 1 calc PR C 2
O12A O 1.1628(12) 0.5207(8) 0.2193(14) 0.041(3) Uani 0.50 1 d PD D 2
H12A H 1.0959 0.4936 0.2311 0.050 Uiso 0.50 1 calc PR D 2
C1 C 0.8534(9) 0.5879(6) 0.1220(9) 0.041(2) Uani 1 1 d . . .
H1A H 0.9513 0.5968 0.1607 0.062 Uiso 1 1 calc R . .
H1B H 0.8078 0.6280 0.1707 0.062 Uiso 1 1 calc R . .
H1C H 0.8233 0.6063 0.0265 0.062 Uiso 1 1 calc R . .
C2 C 0.8191(7) 0.4837(5) 0.1344(7) 0.0255(14) Uani 1 1 d . . .
C3 C 0.6820(7) 0.4525(5) 0.0851(7) 0.0244(14) Uani 1 1 d . . .
C4 C 0.6452(7) 0.3571(5) 0.0847(7) 0.0243(14) Uani 1 1 d . . .
C5 C 0.4997(7) 0.3259(5) 0.0344(8) 0.0313(17) Uani 1 1 d . . .
H5A H 0.4948 0.2560 0.0420 0.047 Uiso 1 1 calc R . .
H5B H 0.4589 0.3449 -0.0603 0.047 Uiso 1 1 calc R . .
H5C H 0.4507 0.3565 0.0888 0.047 Uiso 1 1 calc R . .
C6 C 0.5873(8) 0.4958(6) -0.1973(8) 0.0326(17) Uani 1 1 d . . .
H6A H 0.5386 0.5132 -0.2912 0.049 Uiso 1 1 calc R . .
H6B H 0.5869 0.4258 -0.1874 0.049 Uiso 1 1 calc R . .
H6C H 0.6808 0.5186 -0.1725 0.049 Uiso 1 1 calc R . .
C7 C 0.5189(8) 0.5416(5) -0.1056(7) 0.0273(15) Uani 1 1 d . . .
C8 C 0.5725(7) 0.5256(5) 0.0329(7) 0.0248(14) Uani 1 1 d . . .
C9 C 0.5237(8) 0.5738(5) 0.1277(7) 0.0280(16) Uani 1 1 d . . .
C10 C 0.5949(9) 0.5600(7) 0.2769(8) 0.040(2) Uani 1 1 d . . .
H10A H 0.5491 0.5976 0.3280 0.060 Uiso 1 1 calc R . .
H10B H 0.6889 0.5815 0.2999 0.060 Uiso 1 1 calc R . .
H10C H 0.5931 0.4918 0.2996 0.060 Uiso 1 1 calc R . .
C11 C 0.8783(8) -0.1477(6) 0.1471(9) 0.040(2) Uani 1 1 d . . .
H11A H 0.8388 -0.1569 0.0493 0.061 Uiso 1 1 calc R . .
H11B H 0.8311 -0.1885 0.1935 0.061 Uiso 1 1 calc R . .
H11C H 0.9742 -0.1651 0.1762 0.061 Uiso 1 1 calc R . .
C12 C 0.8643(7) -0.0452(5) 0.1809(7) 0.0270(15) Uani 1 1 d . . .
C13 C 0.9145(7) -0.0132(5) 0.3186(7) 0.0247(14) Uani 1 1 d . . .
C14 C 0.9148(7) 0.0835(5) 0.3541(7) 0.0234(14) Uani 1 1 d . . .
C15 C 0.9652(8) 0.1136(5) 0.4999(8) 0.0331(17) Uani 1 1 d . . .
H15A H 0.9584 0.1835 0.5059 0.050 Uiso 1 1 calc R . .
H15B H 1.0598 0.0940 0.5404 0.050 Uiso 1 1 calc R . .
H15C H 0.9105 0.0828 0.5483 0.050 Uiso 1 1 calc R . .
C16 C 0.7222(8) -0.1195(7) 0.4049(9) 0.041(2) Uani 1 1 d . . .
H16A H 0.6709 -0.1570 0.4507 0.061 Uiso 1 1 calc R . .
H16B H 0.6995 -0.1413 0.3112 0.061 Uiso 1 1 calc R . .
H16C H 0.6994 -0.0514 0.4063 0.061 Uiso 1 1 calc R . .
C17 C 0.8718(7) -0.1332(5) 0.4767(7) 0.0267(16) Uani 1 1 d . . .
C18 C 0.9666(7) -0.0858(5) 0.4284(7) 0.0249(14) Uani 1 1 d . . .
C19 C 1.1059(8) -0.1018(5) 0.4807(8) 0.0284(16) Uani 1 1 d . . .
C20 C 1.1973(8) -0.0560(6) 0.4117(8) 0.0358(18) Uani 1 1 d . . .
H20A H 1.2913 -0.0737 0.4598 0.054 Uiso 1 1 calc R . .
H20B H 1.1878 0.0140 0.4126 0.054 Uiso 1 1 calc R . .
H20C H 1.1718 -0.0786 0.3182 0.054 Uiso 1 1 calc R . .
C21 C 0.7949(10) 0.2486(7) -0.1551(10) 0.047(2) Uani 1 1 d . . .
H21A H 0.6998 0.2339 -0.2032 0.070 Uiso 1 1 calc R . .
H21B H 0.8463 0.2454 -0.2183 0.070 Uiso 1 1 calc R . .
H21C H 0.8022 0.3133 -0.1166 0.070 Uiso 1 1 calc R . .
C22 C 1.1545(10) 0.1900(7) 0.2052(10) 0.048(2) Uani 1 1 d . . .
H22A H 1.1971 0.2009 0.3023 0.072 Uiso 1 1 calc R . .
H22B H 1.2224 0.1964 0.1598 0.072 Uiso 1 1 calc R . .
H22C H 1.1157 0.1253 0.1902 0.072 Uiso 1 1 calc R . .
C23 C 1.4445(18) -0.2788(11) 0.5574(18) 0.104(6) Uani 0.50 1 d PD A 1
H23A H 1.3520 -0.2964 0.5034 0.155 Uiso 0.50 1 calc PR A 1
H23B H 1.4816 -0.3275 0.6272 0.155 Uiso 0.50 1 calc PR A 1
H23C H 1.5005 -0.2750 0.4987 0.155 Uiso 0.50 1 calc PR A 1
C24 C 1.250(3) 0.483(2) 0.275(3) 0.039(5) Uani 0.50 1 d PD B 1
H24A H 1.2478 0.5491 0.2427 0.059 Uiso 0.50 1 calc PR B 1
H24B H 1.3393 0.4685 0.3389 0.059 Uiso 0.50 1 calc PR B 1
H24C H 1.1816 0.4751 0.3198 0.059 Uiso 0.50 1 calc PR B 1
C23A C 1.4445(18) -0.2788(11) 0.5574(18) 0.104(6) Uani 0.50 1 d PD C 2
H23D H 1.5319 -0.2885 0.5438 0.155 Uiso 0.50 1 calc PR C 2
H23E H 1.4586 -0.2474 0.6446 0.155 Uiso 0.50 1 calc PR C 2
H23F H 1.3870 -0.2383 0.4848 0.155 Uiso 0.50 1 calc PR C 2
C24A C 1.274(3) 0.454(2) 0.249(3) 0.039(5) Uani 0.50 1 d PD D 2
H24D H 1.3533 0.4821 0.3166 0.059 Uiso 0.50 1 calc PR D 2
H24E H 1.2954 0.4409 0.1660 0.059 Uiso 0.50 1 calc PR D 2
H24F H 1.2491 0.3942 0.2834 0.059 Uiso 0.50 1 calc PR D 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
O8 Zn1 O7 88.2(2) 2_756 2_756 ?
O8 Zn1 O1 97.5(2) 2_756 . ?
O7 Zn1 O1 95.7(2) 2_756 . ?
O8 Zn1 O3 103.1(2) 2_756 . ?
O7 Zn1 O3 102.7(2) 2_756 . ?
O1 Zn1 O3 152.6(2) . . ?
O8 Zn1 O2 178.1(2) 2_756 . ?
O7 Zn1 O2 93.7(2) 2_756 . ?
O1 Zn1 O2 82.9(2) . . ?
O3 Zn1 O2 75.9(2) . . ?
O8 Zn1 O9 82.1(2) 2_756 . ?
O7 Zn1 O9 169.6(2) 2_756 . ?
O1 Zn1 O9 82.2(2) . . ?
O3 Zn1 O9 83.0(2) . . ?
O2 Zn1 O9 96.1(2) . . ?
O5 Zn2 O6 87.9(2) 2_645 2_645 ?
O5 Zn2 O4 97.1(2) 2_645 . ?
O6 Zn2 O4 95.6(2) 2_645 . ?
O5 Zn2 O2 103.3(2) 2_645 . ?
O6 Zn2 O2 102.9(2) 2_645 . ?
O4 Zn2 O2 152.7(2) . . ?
O5 Zn2 O3 178.1(2) 2_645 . ?
O6 Zn2 O3 93.9(2) 2_645 . ?
O4 Zn2 O3 82.9(2) . . ?
O2 Zn2 O3 76.1(2) . . ?
O5 Zn2 O10 82.1(2) 2_645 . ?
O6 Zn2 O10 169.5(2) 2_645 . ?
O4 Zn2 O10 82.2(2) . . ?
O2 Zn2 O10 82.9(2) . . ?
O3 Zn2 O10 96.0(2) . . ?
C2 O1 Zn1 126.7(5) . . ?
C4 O2 Zn2 133.6(4) . . ?
C4 O2 Zn1 123.2(5) . . ?
Zn2 O2 Zn1 102.3(2) . . ?
C14 O3 Zn1 133.0(5) . . ?
C14 O3 Zn2 123.7(5) . . ?
Zn1 O3 Zn2 102.3(2) . . ?
C12 O4 Zn2 126.7(5) . . ?
C9 O5 Zn2 126.4(5) . 2_655 ?
C7 O6 Zn2 123.5(5) . 2_655 ?
C19 O7 Zn1 123.1(5) . 2_746 ?
C17 O8 Zn1 126.2(5) . 2_746 ?
C22 O9 Zn1 118.0(5) . . ?
C21 O10 Zn2 118.3(5) . . ?
O1 C2 C3 125.8(7) . . ?
O1 C2 C1 114.1(6) . . ?
C3 C2 C1 120.1(7) . . ?
C4 C3 C2 122.8(7) . . ?
C4 C3 C8 118.2(6) . . ?
C2 C3 C8 119.0(6) . . ?
O2 C4 C3 123.5(6) . . ?
O2 C4 C5 114.5(6) . . ?
C3 C4 C5 121.9(6) . . ?
O6 C7 C8 127.2(7) . . ?
O6 C7 C6 114.1(6) . . ?
C8 C7 C6 118.7(6) . . ?
C7 C8 C9 122.5(6) . . ?
C7 C8 C3 119.3(6) . . ?
C9 C8 C3 118.2(6) . . ?
O5 C9 C8 124.9(6) . . ?
O5 C9 C10 115.5(6) . . ?
C8 C9 C10 119.6(6) . . ?
O4 C12 C13 125.1(7) . . ?
O4 C12 C11 114.5(7) . . ?
C13 C12 C11 120.3(7) . . ?
C14 C13 C12 122.4(7) . . ?
C14 C13 C18 118.6(6) . . ?
C12 C13 C18 119.0(6) . . ?
O3 C14 C13 123.8(6) . . ?
O3 C14 C15 115.6(6) . . ?
C13 C14 C15 120.6(6) . . ?
O8 C17 C18 124.4(6) . . ?
O8 C17 C16 115.8(7) . . ?
C18 C17 C16 119.7(6) . . ?
C19 C18 C17 123.3(6) . . ?
C19 C18 C13 118.8(6) . . ?
C17 C18 C13 117.9(6) . . ?
O7 C19 C18 126.7(7) . . ?
O7 C19 C20 114.2(6) . . ?
C18 C19 C20 119.1(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
Zn1 O8 1.992(5) 2_756 ?
Zn1 O7 2.035(6) 2_756 ?
Zn1 O1 2.046(6) . ?
Zn1 O3 2.085(5) . ?
Zn1 O2 2.102(5) . ?
Zn1 O9 2.275(6) . ?
Zn2 O5 1.995(5) 2_645 ?
Zn2 O6 2.034(6) 2_645 ?
Zn2 O4 2.046(5) . ?
Zn2 O2 2.081(5) . ?
Zn2 O3 2.098(5) . ?
Zn2 O10 2.267(6) . ?
O1 C2 1.273(9) . ?
O2 C4 1.307(8) . ?
O3 C14 1.290(9) . ?
O4 C12 1.281(9) . ?
O5 C9 1.269(9) . ?
O5 Zn2 1.995(5) 2_655 ?
O6 C7 1.285(9) . ?
O6 Zn2 2.034(6) 2_655 ?
O7 C19 1.302(9) . ?
O7 Zn1 2.035(6) 2_746 ?
O8 C17 1.280(9) . ?
O8 Zn1 1.992(5) 2_746 ?
O9 C22 1.434(10) . ?
O10 C21 1.440(10) . ?
O11 C23 1.468(16) . ?
O12 C24 1.445(16) . ?
O12A C24A 1.441(16) . ?
C1 C2 1.510(11) . ?
C2 C3 1.426(10) . ?
C3 C4 1.382(10) . ?
C3 C8 1.497(9) . ?
C4 C5 1.504(10) . ?
C6 C7 1.513(11) . ?
C7 C8 1.393(10) . ?
C8 C9 1.424(10) . ?
C9 C10 1.508(10) . ?
C11 C12 1.488(10) . ?
C12 C13 1.435(10) . ?
C13 C14 1.397(10) . ?
C13 C18 1.495(10) . ?
C14 C15 1.503(10) . ?
C16 C17 1.512(10) . ?
C17 C18 1.416(10) . ?
C18 C19 1.398(10) . ?
C19 C20 1.515(11) . ?
