#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202103.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_7202103
loop_
_publ_author_name
'Cao, Xin-Yi'
'Li, Zhao-Ji'
'Zhang, Jian'
'Qin, Ye-Yan'
'Cheng, Jian-Kai'
'Yao, Yuan-Gen'
_publ_section_title
;
 Single- or double-stranded helices-sustained molecular bilayer
 architecture
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1345
_journal_paper_doi               10.1039/b804371j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C10 H6 O8 Zn2'
_chemical_formula_weight         384.89
_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'
_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                 95.154(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.552(3)
_cell_length_b                   4.9588(17)
_cell_length_c                   24.778(10)
_cell_measurement_reflns_used    3033
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0256
_cell_volume                     1046.5(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7354
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.625
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    2.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3800
_exptl_crystal_size_mid          0.1800
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2318
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0462P)²+1.7264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2120
_reflns_number_total             2318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804371j.txt
_cod_data_source_block           a
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202103
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_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 0.32049(3) 0.14191(6) 0.098821(11) 0.01089(11) Uani 1 1 d . . .
Zn2 Zn -0.40059(4) 1.21651(7) 0.223313(13) 0.01562(12) Uani 1 1 d . . .
O1 O -0.3097(2) 0.9907(4) 0.17054(8) 0.0176(4) Uani 1 1 d . . .
O1W O -0.4421(2) 0.9905(4) 0.28463(8) 0.0197(4) Uani 1 1 d D . .
O2 O -0.4544(2) 1.0577(4) 0.09168(8) 0.0151(4) Uani 1 1 d . . .
O3 O -0.2208(2) 0.0968(4) -0.04357(8) 0.0134(4) Uani 1 1 d . . .
O4 O -0.3275(2) 0.4846(4) -0.07334(8) 0.0139(4) Uani 1 1 d . . .
O5 O 0.2053(2) -0.0705(5) 0.24893(8) 0.0195(4) Uani 1 1 d . . .
O6 O 0.3154(2) -0.0150(4) 0.17191(8) 0.0160(4) Uani 1 1 d . . .
O7 O 0.0819(2) 0.2710(4) 0.12927(8) 0.0170(4) Uani 1 1 d . . .
C1 C -0.2517(3) 0.7326(5) 0.09475(11) 0.0115(5) Uani 1 1 d . . .
C2 C -0.2914(3) 0.6568(5) 0.04106(11) 0.0109(5) Uani 1 1 d . . .
H2A H -0.3726 0.7438 0.0204 0.013 Uiso 1 1 calc R . .
C3 C -0.2086(3) 0.4499(5) 0.01866(10) 0.0106(5) Uani 1 1 d . . .
C4 C -0.0858(3) 0.3217(5) 0.04952(11) 0.0121(5) Uani 1 1 d . . .
H4A H -0.0314 0.1815 0.0347 0.015 Uiso 1 1 calc R . .
C5 C -0.0454(3) 0.4044(6) 0.10232(11) 0.0132(5) Uani 1 1 d . . .
C6 C -0.1282(3) 0.6057(6) 0.12580(11) 0.0131(5) Uani 1 1 d . . .
H6A H -0.1022 0.6560 0.1616 0.016 Uiso 1 1 calc R . .
C7 C -0.3464(3) 0.9451(5) 0.12063(11) 0.0125(5) Uani 1 1 d . . .
C8 C -0.2548(3) 0.3419(5) -0.03680(10) 0.0104(5) Uani 1 1 d . . .
C9 C 0.0792(3) 0.2297(6) 0.18591(11) 0.0168(6) Uani 1 1 d . . .
H9A H -0.0214 0.1563 0.1938 0.020 Uiso 1 1 calc R . .
H9B H 0.0957 0.3990 0.2052 0.020 Uiso 1 1 calc R . .
C10 C 0.2094(3) 0.0338(6) 0.20308(11) 0.0145(5) Uani 1 1 d . . .
H1WA H -0.4309 1.0685 0.3151 0.039(12) Uiso 1 1 d RD . .
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
O3 Zn1 O4 111.85(8) 3 3_565 ?
O3 Zn1 O6 111.15(9) 3 . ?
O4 Zn1 O6 132.19(8) 3_565 . ?
O3 Zn1 O2 100.12(8) 3 1_645 ?
O4 Zn1 O2 96.41(8) 3_565 1_645 ?
O6 Zn1 O2 95.74(8) . 1_645 ?
O3 Zn1 O7 93.09(8) 3 . ?
O4 Zn1 O7 84.12(8) 3_565 . ?
O6 Zn1 O7 73.68(8) . . ?
O2 Zn1 O7 165.48(8) 1_645 . ?
O1W Zn2 O1 131.57(9) 2_455 . ?
O1W Zn2 O1W 108.30(5) 2_455 . ?
O1 Zn2 O1W 107.85(10) . . ?
O1W Zn2 O5 102.36(10) 2_455 2_565 ?
O1 Zn2 O5 99.24(9) . 2_565 ?
O1W Zn2 O5 103.64(9) . 2_565 ?
C7 O1 Zn2 132.99(18) . . ?
Zn2 O1W Zn2 120.35(11) 2_445 . ?
Zn2 O1W H1WA 116.0 2_445 . ?
Zn2 O1W H1WA 114.8 . . ?
C7 O2 Zn1 135.45(17) . 1_465 ?
C8 O3 Zn1 125.88(17) . 3 ?
C8 O4 Zn1 136.96(17) . 3_565 ?
C10 O5 Zn2 115.49(18) . 2_535 ?
C10 O6 Zn1 124.08(18) . . ?
C5 O7 C9 117.5(2) . . ?
C5 O7 Zn1 130.21(16) . . ?
C9 O7 Zn1 111.90(15) . . ?
C2 C1 C6 120.7(2) . . ?
C2 C1 C7 120.0(2) . . ?
C6 C1 C7 119.2(2) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 C8 121.9(2) . . ?
C4 C3 C8 117.7(2) . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C6 C5 C4 121.2(2) . . ?
C6 C5 O7 123.3(2) . . ?
C4 C5 O7 115.5(2) . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 H6A 120.5 . . ?
C1 C6 H6A 120.5 . . ?
O2 C7 O1 125.9(2) . . ?
O2 C7 C1 117.8(2) . . ?
O1 C7 C1 116.3(2) . . ?
O3 C8 O4 123.1(2) . . ?
O3 C8 C3 114.9(2) . . ?
O4 C8 C3 121.9(2) . . ?
O7 C9 C10 107.1(2) . . ?
O7 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
O7 C9 H9B 110.3 . . ?
C10 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
O5 C10 O6 123.7(3) . . ?
O5 C10 C9 116.2(2) . . ?
O6 C10 C9 120.1(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
Zn1 O3 1.9475(19) 3 ?
Zn1 O4 1.959(2) 3_565 ?
Zn1 O6 1.975(2) . ?
Zn1 O2 1.993(2) 1_645 ?
Zn1 O7 2.328(2) . ?
Zn2 O1W 1.910(2) 2_455 ?
Zn2 O1 1.937(2) . ?
Zn2 O1W 1.946(2) . ?
Zn2 O5 2.043(2) 2_565 ?
O1 C7 1.268(3) . ?
O1W Zn2 1.910(2) 2_445 ?
O1W H1WA 0.8460 . ?
O2 C7 1.249(3) . ?
O2 Zn1 1.993(2) 1_465 ?
O3 C8 1.264(3) . ?
O3 Zn1 1.9475(19) 3 ?
O4 C8 1.267(3) . ?
O4 Zn1 1.959(2) 3_565 ?
O5 C10 1.251(3) . ?
O5 Zn2 2.043(2) 2_535 ?
O6 C10 1.266(3) . ?
O7 C5 1.392(3) . ?
O7 C9 1.421(3) . ?
C1 C2 1.395(4) . ?
C1 C6 1.399(4) . ?
C1 C7 1.507(4) . ?
C2 C3 1.391(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(4) . ?
C3 C8 1.495(4) . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6A 0.9300 . ?
C9 C10 1.510(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
