#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:06:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180123 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/21/7102194.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_7102194
loop_
_publ_author_name
'Ma, Yi'
'Han, Zhengbo'
'He, Yongke'
'Yang, Liguo'
_publ_section_title
;
 A 3D chiral Zn(II) coordination polymer with triple Zn-oba-Zn helical
 chains (oba = 4,4'-oxybis(benzoate)).
;
_journal_issue                   40
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4107
_journal_page_last               4109
_journal_paper_doi               10.1039/b708479j
_journal_year                    2007
_chemical_formula_sum            'C28 H16 N0 O10 Zn2'
_chemical_formula_weight         643.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   13.298(2)
_cell_length_b                   13.298(2)
_cell_length_c                   29.544(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4524.5(12)
_computing_cell_refinement       'XSCANS (Siemens, 1994)'
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XSCANS (Siemens, 1994)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8644
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.6656
_exptl_absorpt_correction_T_min  0.5189
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.251
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0132(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1362P)²+4.4498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2357
_reflns_number_gt                4658
_reflns_number_total             6834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708479j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      P3(2)21
_cod_database_code               7102194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'
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
Zn1 Zn 0.46553(10) 0.46537(10) 0.10652(3) 0.0638(3) Uani 1 1 d .
Zn2 Zn 0.28176(8) 0.44995(9) 0.18455(3) 0.0514(3) Uani 1 1 d .
C1 C 0.5098(8) 0.6461(8) 0.1781(3) 0.060(2) Uani 1 1 d .
C2 C 0.6010(8) 0.7531(8) 0.1983(3) 0.0590(19) Uani 1 1 d .
C3 C 0.7176(8) 0.7936(8) 0.1869(3) 0.063(2) Uani 1 1 d .
H3A H 0.7360 0.7537 0.1657 0.076 Uiso 1 1 calc R
C4 C 0.8037(9) 0.8908(9) 0.2069(3) 0.069(2) Uani 1 1 d .
H4A H 0.8806 0.9164 0.1991 0.083 Uiso 1 1 calc R
C5 C 0.7793(9) 0.9518(8) 0.2383(3) 0.070(2) Uani 1 1 d .
C6 C 0.6664(9) 0.9136(9) 0.2504(4) 0.085(3) Uani 1 1 d .
H6A H 0.6494 0.9537 0.2720 0.102 Uiso 1 1 calc R
C7 C 0.5777(9) 0.8152(9) 0.2303(4) 0.080(3) Uani 1 1 d .
H7A H 0.5012 0.7902 0.2383 0.096 Uiso 1 1 calc R
C8 C 0.8521(8) 1.1072(8) 0.2914(3) 0.069(2) Uani 1 1 d .
C9 C 0.8416(11) 1.0609(8) 0.3348(4) 0.094(4) Uani 1 1 d .
H9A H 0.8375 0.9899 0.3398 0.113 Uiso 1 1 calc R
C10 C 0.8378(10) 1.1287(8) 0.3703(4) 0.082(3) Uani 1 1 d .
H10A H 0.8308 1.1017 0.3998 0.099 Uiso 1 1 calc R
C11 C 0.8439(6) 1.2328(6) 0.3631(2) 0.0483(16) Uani 1 1 d .
C12 C 0.8526(8) 1.2720(8) 0.3197(2) 0.059(2) Uani 1 1 d .
H12A H 0.8575 1.3432 0.3143 0.071 Uiso 1 1 calc R
C13 C 0.8541(9) 1.2062(8) 0.2842(3) 0.075(3) Uani 1 1 d .
H13A H 0.8566 1.2318 0.2547 0.091 Uiso 1 1 calc R
C14 C 0.8648(6) 1.3125(7) 0.4021(3) 0.0484(17) Uani 1 1 d .
C15 C 0.2185(10) -0.2539(8) 0.4212(3) 0.067(2) Uani 1 1 d .
C16 C 0.3063(10) -0.1764(8) 0.3867(3) 0.066(2) Uani 1 1 d .
C17 C 0.3988(10) -0.0743(9) 0.3997(3) 0.079(3) Uani 1 1 d .
H17A H 0.4103 -0.0562 0.4303 0.095 Uiso 1 1 calc R
C18 C 0.4775(12) 0.0045(12) 0.3685(4) 0.099(4) Uani 1 1 d .
H18A H 0.5406 0.0744 0.3778 0.119 Uiso 1 1 calc R
C19 C 0.4587(12) -0.0244(13) 0.3245(4) 0.096(4) Uani 1 1 d .
C20 C 0.3704(14) -0.1311(13) 0.3107(4) 0.100(4) Uani 1 1 d .
H20A H 0.3626 -0.1507 0.2802 0.119 Uiso 1 1 calc R
C21 C 0.2941(13) -0.2084(12) 0.3413(3) 0.097(4) Uani 1 1 d .
H21A H 0.2351 -0.2809 0.3320 0.116 Uiso 1 1 calc R
C22 C 0.4938(11) 0.1092(12) 0.2659(4) 0.097(4) Uani 1 1 d .
C23 C 0.4084(14) 0.1283(15) 0.2802(5) 0.130(7) Uani 1 1 d .
H23A H 0.3696 0.0955 0.3071 0.155 Uiso 1 1 calc R
C24 C 0.3789(13) 0.1971(14) 0.2547(4) 0.114(5) Uani 1 1 d .
H24A H 0.3233 0.2138 0.2656 0.137 Uiso 1 1 calc R
C25 C 0.4302(9) 0.2411(8) 0.2135(3) 0.070(3) Uani 1 1 d .
C26 C 0.5214(11) 0.2207(11) 0.1996(4) 0.091(4) Uani 1 1 d .
H26A H 0.5604 0.2515 0.1724 0.109 Uiso 1 1 calc R
C27 C 0.5508(11) 0.1566(12) 0.2259(4) 0.101(5) Uani 1 1 d .
H27A H 0.6107 0.1443 0.2169 0.122 Uiso 1 1 calc R
C28 C 0.3985(9) 0.3125(8) 0.1848(3) 0.067(2) Uani 1 1 d .
O1 O 0.5343(6) 0.6066(7) 0.1454(2) 0.082(2) Uani 1 1 d .
O2 O 0.4113(6) 0.6018(6) 0.1966(2) 0.082(2) Uani 1 1 d .
O3 O 0.8710(7) 1.0488(6) 0.2554(3) 0.101(3) Uani 1 1 d .
O4 O 0.9151(5) 1.4209(5) 0.39358(18) 0.0557(13) Uani 1 1 d .
O5 O 0.8388(6) 1.2732(6) 0.44181(19) 0.0729(18) Uani 1 1 d .
O6 O 0.1415(8) -0.3510(6) 0.4088(2) 0.099(3) Uani 1 1 d .
O7 O 0.2267(6) -0.2129(6) 0.45973(18) 0.0703(18) Uani 1 1 d .
O8 O 0.5347(8) 0.0501(9) 0.2910(3) 0.120(4) Uani 1 1 d .
O9 O 0.3245(7) 0.3350(7) 0.2002(2) 0.085(2) Uani 1 1 d .
O10 O 0.4440(7) 0.3435(6) 0.1469(2) 0.080(2) Uani 1 1 d .
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'
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'
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
O10 Zn1 O4 112.4(3) . 2_764
O10 Zn1 O6 130.3(3) . 2_554
O4 Zn1 O6 103.6(3) 2_764 2_554
O10 Zn1 O1 104.1(3) . .
O4 Zn1 O1 106.0(3) 2_764 .
O6 Zn1 O1 97.4(4) 2_554 .
O7 Zn2 O2 112.7(3) 2_554 .
O7 Zn2 O5 101.8(3) 2_554 6_655
O2 Zn2 O5 105.0(3) . 6_655
O7 Zn2 O9 118.4(3) 2_554 .
O2 Zn2 O9 108.8(4) . .
O5 Zn2 O9 109.0(3) 6_655 .
O1 C1 O2 125.5(9) . .
O1 C1 C2 118.2(9) . .
O2 C1 C2 116.2(8) . .
C7 C2 C3 117.8(8) . .
C7 C2 C1 122.3(9) . .
C3 C2 C1 119.8(8) . .
C4 C3 C2 120.3(8) . .
C3 C4 C5 121.3(9) . .
O3 C5 C6 123.6(8) . .
O3 C5 C4 116.7(9) . .
C6 C5 C4 119.7(9) . .
C5 C6 C7 119.8(9) . .
C6 C7 C2 121.2(9) . .
C13 C8 C9 122.2(9) . .
C13 C8 O3 120.5(10) . .
C9 C8 O3 117.0(9) . .
C10 C9 C8 115.5(10) . .
C11 C10 C9 122.4(10) . .
C10 C11 C12 118.9(8) . .
C10 C11 C14 119.8(8) . .
C12 C11 C14 120.1(7) . .
C11 C12 C13 120.0(9) . .
C8 C13 C12 120.9(9) . .
O5 C14 O4 122.2(7) . .
O5 C14 C11 120.5(7) . .
O4 C14 C11 117.2(7) . .
O6 C15 O7 125.0(9) . .
O6 C15 C16 118.0(8) . .
O7 C15 C16 116.9(9) . .
C17 C16 C21 119.1(10) . .
C17 C16 C15 120.1(8) . .
C21 C16 C15 120.8(10) . .
C16 C17 C18 122.1(11) . .
C19 C18 C17 117.5(13) . .
C18 C19 C20 121.5(10) . .
C18 C19 O8 120.9(15) . .
C20 C19 O8 117.4(13) . .
C21 C20 C19 120.7(12) . .
C20 C21 C16 118.7(13) . .
C23 C22 C27 120.3(9) . .
C23 C22 O8 123.3(9) . .
C27 C22 O8 116.3(9) . .
C22 C23 C24 119.8(9) . .
C25 C24 C23 121.2(10) . .
C24 C25 C26 117.5(9) . .
C24 C25 C28 122.6(9) . .
C26 C25 C28 119.8(8) . .
C27 C26 C25 119.6(9) . .
C26 C27 C22 121.4(9) . .
O10 C28 O9 124.2(8) . .
O10 C28 C25 118.7(8) . .
O9 C28 C25 117.1(8) . .
C1 O1 Zn1 140.1(7) . .
C1 O2 Zn2 125.9(6) . .
C5 O3 C8 118.8(7) . .
C14 O4 Zn1 121.1(5) . 3_675
C14 O5 Zn2 146.4(6) . 6_665
C15 O6 Zn1 130.2(6) . 3
C15 O7 Zn2 133.2(6) . 3
C22 O8 C19 115.7(8) . .
C28 O9 Zn2 132.8(6) . .
C28 O10 Zn1 133.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O10 1.915(7) .
Zn1 O4 1.928(5) 2_764
Zn1 O6 1.960(8) 2_554
Zn1 O1 1.991(7) .
Zn2 O7 1.919(6) 2_554
Zn2 O2 1.922(7) .
Zn2 O5 1.924(6) 6_655
Zn2 O9 1.935(7) .
C1 O1 1.221(11) .
C1 O2 1.260(12) .
C1 C2 1.458(12) .
C2 C7 1.387(12) .
C2 C3 1.405(12) .
C3 C4 1.360(13) .
C4 C5 1.374(12) .
C5 O3 1.353(11) .
C5 C6 1.370(14) .
C6 C7 1.384(14) .
C8 C13 1.321(14) .
C8 C9 1.400(16) .
C8 O3 1.411(11) .
C9 C10 1.400(14) .
C10 C11 1.362(13) .
C11 C12 1.368(10) .
C11 C14 1.494(10) .
C12 C13 1.373(12) .
C14 O5 1.260(9) .
C14 O4 1.274(10) .
C15 O6 1.236(12) .
C15 O7 1.244(10) .
C15 C16 1.502(13) .
C16 C17 1.354(15) .
C16 C21 1.393(13) .
C17 C18 1.394(15) .
C18 C19 1.343(18) .
C19 C20 1.38(2) .
C19 O8 1.407(12) .
C20 C21 1.364(16) .
C22 C23 1.351(14) .
C22 C27 1.374(14) .
C22 O8 1.375(12) .
C23 C24 1.385(15) .
C24 C25 1.375(12) .
C25 C26 1.429(13) .
C25 C28 1.483(13) .
C26 C27 1.348(15) .
C28 O10 1.242(11) .
C28 O9 1.249(11) .
O4 Zn1 1.928(5) 3_675
O5 Zn2 1.924(6) 6_665
O6 Zn1 1.960(8) 3
O7 Zn2 1.919(6) 3
