#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001158.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2001158
loop_
_publ_author_name
'Clegg, W.'
'Hunt, P. A.'
'Straughan, B. P.'
_publ_section_title
;
 Dilithium zinc crotonate, a mixed-metal sheet polymeric structure
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2109
_journal_page_last               2112
_journal_paper_doi               10.1107/S0108270193006985
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H20 Li2 O8 Zn'
_chemical_formula_weight         419.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.730(2)
_cell_length_b                   21.081(4)
_cell_length_c                   9.868(2)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      20.02
_cell_measurement_theta_min      15.86
_cell_volume                     2075.1(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988)'
_computing_data_reduction        'local programs'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1992)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measurement_device       'Stoe-Siemens diffractometer'
_diffrn_measurement_method
'ω/θ scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4453
_diffrn_reflns_theta_max         64.96
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.379
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.35
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_restrained_S_obs      1.054
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_obs          0.0378
_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/[s²(Fo²) + (0.0619P)² + 0.6672P] where P = (Fo²+ 2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1064
_refine_ls_wR_factor_obs         0.1064
_reflns_number_observed          3193
_reflns_number_total             3492
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1063.cif
_cod_data_source_block           lizncrot
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w = 1/[s^2^(Fo^2^) +
(0.0619P)^2^ + 0.6672P] 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^) + (0.0619P)^2^ +
0.6672P] where P = (Fo^2^+ 2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2075.1(7)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               2001158
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Zn 0.15152(3) 0.339332(13) -0.00572(3) 0.0452(2) Uani d . 1 . Zn
Li1 -0.0322(4) 0.4395(2) -0.0116(6) 0.059(2) Uani d . 1 . Li
Li2 0.1716(5) 0.2148(2) 0.1950(5) 0.054(3) Uani d . 1 . Li
O11 0.0736(2) 0.29477(8) 0.1190(2) 0.0538(10) Uani d . 1 . O
O12 -0.0505(2) 0.37873(8) 0.1195(2) 0.0688(13) Uani d . 1 . O
C11 -0.0193(3) 0.32282(12) 0.1499(3) 0.0532(14) Uani d . 1 . C
C12 -0.0904(3) 0.28335(13) 0.2229(3) 0.065(2) Uani d . 1 . C
H12 -0.0582(3) 0.24310(13) 0.2514(3) 0.078 Uiso calc R 1 . H
C13 -0.1937(3) 0.3012(2) 0.2493(4) 0.078(2) Uani d . 1 . C
H13 -0.2230(3) 0.3422(2) 0.2240(4) 0.094 Uiso calc R 1 . H
C14 -0.2710(4) 0.2618(2) 0.3174(6) 0.119(3) Uani d . 1 . C
H14A -0.3636(10) 0.2588(16) 0.2511(19) 0.178 Uiso calc R 1 . H
H14B -0.267(3) 0.2813(11) 0.408(2) 0.178 Uiso calc R 1 . H
H14C -0.232(3) 0.2196(6) 0.337(4) 0.178 Uiso calc R 1 . H
O21 0.2820(2) 0.40657(8) 0.0783(2) 0.0562(9) Uani d . 1 . O
O22 0.1400(2) 0.48640(7) 0.0521(2) 0.0582(9) Uani d . 1 . O
C21 0.2552(2) 0.46521(11) 0.0766(3) 0.0487(13) Uani d . 1 . C
C22 0.3708(3) 0.50830(13) 0.1022(3) 0.0612(14) Uani d . 1 . C
H22 0.4546(3) 0.49006(13) 0.1350(3) 0.073 Uiso calc R 1 . H
C23 0.3652(3) 0.56903(13) 0.0828(3) 0.067(2) Uani d . 1 . C
H23 0.2821(3) 0.58763(13) 0.0569(3) 0.080 Uiso calc R 1 . H
C24 0.4805(3) 0.6121(2) 0.0981(4) 0.082(2) Uani d . 1 . C
H24A 0.4805(17) 0.6473(7) 0.161(2) 0.123 Uiso calc R 1 . H
H24B 0.4719(15) 0.6281(10) 0.0030(6) 0.123 Uiso calc R 1 . H
H24C 0.5638(4) 0.5887(4) 0.140(3) 0.123 Uiso calc R 1 . H
O31 -0.0008(2) 0.38424(8) -0.1547(2) 0.0559(10) Uani d . 1 . O
O32 0.0638(2) 0.35895(9) -0.3362(2) 0.071(2) Uani d . 1 . O
C31 -0.0061(3) 0.39019(11) -0.2872(3) 0.0538(14) Uani d . 1 . C
C32 -0.1040(3) 0.43727(14) -0.3780(4) 0.073(2) Uani d . 1 . C
H32 -0.1534(3) 0.46019(14) -0.3362(4) 0.088 Uiso calc R 1 . H
C33 -0.1232(3) 0.4477(2) -0.5148(4) 0.086(2) Uani d . 1 . C
H33 -0.0727(3) 0.4242(2) -0.5543(4) 0.103 Uiso calc R 1 . H
C34 -0.2192(4) 0.4941(2) -0.6129(5) 0.131(2) Uani d . 1 . C
H34A -0.295(2) 0.4715(3) -0.682(3) 0.197 Uiso calc R 1 . H
H34B -0.1744(13) 0.5186(15) -0.665(4) 0.197 Uiso calc R 1 . H
H34C -0.251(3) 0.5224(13) -0.5553(7) 0.197 Uiso calc R 1 . H
O41 0.2405(2) 0.27953(7) -0.0925(2) 0.0516(10) Uani d . 1 . O
O42 0.3023(2) 0.22212(10) 0.1090(2) 0.0695(13) Uani d . 1 . O
C41 0.3043(2) 0.23271(11) -0.0123(3) 0.0475(13) Uani d . 1 . C
C42 0.3818(3) 0.19225(13) -0.0741(3) 0.059(2) Uani d . 1 . C
H42 0.3888(3) 0.20415(13) -0.1607(3) 0.071 Uiso calc R 1 . H
C43 0.4403(4) 0.1409(2) -0.0121(4) 0.081(2) Uani d . 1 . C
H43 0.4323(4) 0.1301(2) 0.0746(4) 0.097 Uiso calc R 1 . H
C44 0.5204(4) 0.0971(2) -0.0684(5) 0.119(3) Uani d . 1 . C
H44A 0.479(2) 0.0554(5) -0.086(4) 0.178 Uiso calc R 1 . H
H44B 0.6110(11) 0.0938(14) 0.0029(19) 0.178 Uiso calc R 1 . H
H44C 0.523(3) 0.1137(9) -0.159(2) 0.178 Uiso calc R 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
'International Tables for Crystallography (1992,Vol C Tables 4.2.6.8, 6.1.1.4)'
H H 0.0000 0.0000
'International Tables for Crystallography (1992,Vol C Tables 4.2.6.8, 6.1.1.4)'
O O 0.0492 0.0322
'International Tables for Crystallography (1992,Vol C Tables 4.2.6.8, 6.1.1.4)'
Li Li 0.0008 0.0003
'International Tables for Crystallography (1992,Vol C Tables 4.2.6.8, 6.1.1.4)'
Zn Zn -1.5491 0.6778
'International Tables for Crystallography (1992,Vol C Tables 4.2.6.8, 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O21 Zn O41 . . 105.32(7) yes
O21 Zn O11 . . 119.09(8) yes
O41 Zn O11 . . 110.81(7) yes
O21 Zn O31 . . 103.54(7) yes
O41 Zn O31 . . 112.52(7) yes
O11 Zn O31 . . 105.50(7) yes
O12 Li1 O22 . 3_565 119.7(2) yes
O12 Li1 O31 . . 100.4(2) yes
O22 Li1 O31 3_565 . 126.4(3) yes
O12 Li1 O22 . . 116.3(3) yes
O22 Li1 O22 3_565 . 94.6(2) yes
O31 Li1 O22 . . 97.9(2) yes
O32 Li2 O42 4_566 . 120.2(2) yes
O32 Li2 O41 4_566 4_566 101.1(2) yes
O42 Li2 O41 . 4_566 115.2(2) yes
O32 Li2 O11 4_566 . 115.4(2) yes
O42 Li2 O11 . . 98.0(2) yes
O41 Li2 O11 4_566 . 107.0(2) yes
C11 O11 Zn . . 118.3(2) yes
C11 O11 Li2 . . 130.6(2) yes
Zn O11 Li2 . . 110.77(14) yes
C11 O12 Li1 . . 136.9(2) yes
O12 C11 O11 . . 123.2(2) ?
O12 C11 C12 . . 120.8(2) ?
O11 C11 C12 . . 116.0(2) ?
C13 C12 C11 . . 124.8(3) ?
C12 C13 C14 . . 126.1(3) ?
C21 O21 Zn . . 125.4(2) yes
C21 O22 Li1 . 3_565 144.8(2) yes
C21 O22 Li1 . . 128.5(2) yes
Li1 O22 Li1 3_565 . 85.4(2) yes
O22 C21 O21 . . 123.6(2) ?
O22 C21 C22 . . 121.3(2) ?
O21 C21 C22 . . 115.0(2) ?
C23 C22 C21 . . 126.3(3) ?
C22 C23 C24 . . 126.5(3) ?
C31 O31 Li1 . . 135.9(2) yes
C31 O31 Zn . . 120.8(2) yes
Li1 O31 Zn . . 93.6(2) yes
C31 O32 Li2 . 4_565 143.5(2) yes
O32 C31 O31 . . 122.8(2) ?
O32 C31 C32 . . 121.5(3) ?
O31 C31 C32 . . 115.7(3) ?
C33 C32 C31 . . 122.9(4) ?
C32 C33 C34 . . 126.1(4) ?
C41 O41 Li2 . 4_565 127.6(2) yes
C41 O41 Zn . . 117.19(14) yes
Li2 O41 Zn 4_565 . 112.15(15) yes
C41 O42 Li2 . . 137.3(2) yes
O42 C41 O41 . . 122.8(2) ?
O42 C41 C42 . . 121.0(2) ?
O41 C41 C42 . . 116.2(2) ?
C43 C42 C41 . . 122.8(3) ?
C42 C43 C44 . . 126.0(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn O21 . 1.950(2) yes
Zn O41 . 1.959(2) yes
Zn O11 . 1.964(2) yes
Zn O31 . 1.990(2) yes
Li1 O12 . 1.882(5) yes
Li1 O22 3_565 1.896(4) yes
Li1 O31 . 1.954(5) yes
Li1 O22 . 1.982(5) yes
Li2 O32 4_566 1.894(5) yes
Li2 O42 . 1.894(5) yes
Li2 O41 4_566 1.953(5) yes
Li2 O11 . 1.983(4) yes
O11 C11 . 1.288(3) ?
O12 C11 . 1.232(3) ?
C11 C12 . 1.483(4) ?
C12 C13 . 1.285(4) ?
C13 C14 . 1.496(5) ?
O21 C21 . 1.268(3) ?
O22 C21 . 1.252(3) ?
O22 Li1 3_565 1.896(4) ?
C21 C22 . 1.482(4) ?
C22 C23 . 1.293(4) ?
C23 C24 . 1.496(4) ?
O31 C31 . 1.293(3) ?
O32 C31 . 1.224(3) ?
O32 Li2 4_565 1.894(5) ?
C31 C32 . 1.482(4) ?
C32 C33 . 1.307(5) ?
C33 C34 . 1.490(5) ?
O41 C41 . 1.292(3) ?
O41 Li2 4_565 1.952(5) ?
O42 C41 . 1.225(3) ?
C41 C42 . 1.471(3) ?
C42 C43 . 1.287(4) ?
C43 C44 . 1.501(4) ?
