#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200359.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_7200359
loop_
_publ_author_name
'Liu, Tianfu'
'Lü, Jian'
'Shi, Linxi'
'Guo, Zhengang'
'Cao, Rong'
_publ_section_title
;
 Conformation control of a flexible 1,4-phenylenediacetate ligand in
 coordination complexes: a rigidity-modulated strategy
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              583
_journal_paper_doi               10.1039/b813444h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C20 H18 N2 O5 Zn'
_chemical_formula_sum            'C20 H18 N2 O5 Zn'
_chemical_formula_weight         431.73
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.980(4)
_cell_angle_beta                 96.830(4)
_cell_angle_gamma                105.560(2)
_cell_formula_units_Z            2
_cell_length_a                   9.700(4)
_cell_length_b                   10.470(5)
_cell_length_c                   10.500(5)
_cell_measurement_reflns_used    2184
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4526
_cell_measurement_theta_min      3.0825
_cell_volume                     906.6(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
Mercury70 (2x2 bin mode)
;
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0619
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7100
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.144
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0703
_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)+(0.1119P)²+2.0327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                2994
_reflns_number_total             4101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813444h.txt
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7200359
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.37663(7) 0.34535(6) 0.54590(6) 0.0360(2) Uani 1 1 d . . .
C1 C 0.2997(6) 0.6136(6) 0.7348(5) 0.0365(11) Uani 1 1 d . . .
H1A H 0.2379 0.5839 0.6431 0.044 Uiso 1 1 calc R . .
C2 C 0.2896(6) 0.7299(6) 0.8541(5) 0.0364(11) Uani 1 1 d . . .
H2A H 0.2214 0.7777 0.8439 0.044 Uiso 1 1 calc R . .
C3 C 0.3810(5) 0.7764(5) 0.9897(5) 0.0300(10) Uani 1 1 d . . .
C4 C 0.4768(6) 0.7002(5) 0.9975(5) 0.0356(11) Uani 1 1 d . . .
H4A H 0.5403 0.7274 1.0875 0.043 Uiso 1 1 calc R . .
C5 C 0.4782(6) 0.5835(5) 0.8715(5) 0.0353(11) Uani 1 1 d . . .
H5A H 0.5436 0.5319 0.8781 0.042 Uiso 1 1 calc R . .
C6 C 0.3740(6) 0.9035(5) 1.1178(5) 0.0343(11) Uani 1 1 d . . .
C7 C 0.3419(6) 1.0196(5) 1.1037(5) 0.0393(12) Uani 1 1 d . . .
H7A H 0.3226 1.0173 1.0118 0.047 Uiso 1 1 calc R . .
C8 C 0.3384(6) 1.1386(5) 1.2249(5) 0.0380(12) Uani 1 1 d . . .
H8A H 0.3159 1.2167 1.2130 0.046 Uiso 1 1 calc R . .
C9 C 0.3910(9) 1.0359(7) 1.3688(6) 0.063(2) Uani 1 1 d . . .
H9A H 0.4059 1.0396 1.4615 0.076 Uiso 1 1 calc R . .
C10 C 0.3981(8) 0.9134(7) 1.2550(6) 0.0556(17) Uani 1 1 d . . .
H10A H 0.4192 0.8365 1.2703 0.067 Uiso 1 1 calc R . .
C11 C 0.1732(7) 0.1888(8) 0.6315(6) 0.0582(18) Uani 1 1 d . . .
C12 C 0.0423(7) 0.1384(7) 0.6859(6) 0.0550(16) Uani 1 1 d . . .
H12A H -0.0456 0.1470 0.6363 0.066 Uiso 1 1 calc R . .
H12B H 0.0201 0.0322 0.6626 0.066 Uiso 1 1 calc R . .
C13 C 0.0723(6) 0.2302(6) 0.8459(6) 0.0423(12) Uani 1 1 d . . .
C14 C 0.0448(7) 0.1662(6) 0.9361(6) 0.0503(14) Uani 1 1 d . . .
H14A H 0.0102 0.0606 0.8972 0.060 Uiso 1 1 calc R . .
C15 C 0.0669(7) 0.2532(7) 1.0828(6) 0.0493(14) Uani 1 1 d . . .
H15A H 0.0445 0.2063 1.1423 0.059 Uiso 1 1 calc R . .
C16 C 0.1209(6) 0.4070(6) 1.1437(6) 0.0435(13) Uani 1 1 d . . .
C17 C 0.1514(7) 0.4717(6) 1.0546(6) 0.0456(13) Uani 1 1 d . . .
H17A H 0.1896 0.5773 1.0943 0.055 Uiso 1 1 calc R . .
C18 C 0.1270(7) 0.3845(6) 0.9075(6) 0.0458(13) Uani 1 1 d . . .
H18A H 0.1481 0.4316 0.8479 0.055 Uiso 1 1 calc R . .
C19 C 0.1509(8) 0.5036(8) 1.3050(6) 0.0590(17) Uani 1 1 d . . .
H19A H 0.0792 0.4536 1.3445 0.071 Uiso 1 1 calc R . .
H19B H 0.1402 0.6006 1.3239 0.071 Uiso 1 1 calc R . .
C20 C 0.3079(7) 0.5280(6) 1.3766(5) 0.0427(14) Uani 1 1 d . . .
N1 N 0.3924(5) 0.5409(4) 0.7424(4) 0.0332(9) Uani 1 1 d . . .
N2 N 0.3645(5) 1.1500(5) 1.3567(4) 0.0406(10) Uani 1 1 d . . .
O1 O 0.1599(6) 0.2536(7) 0.5550(5) 0.0855(12) Uani 1 1 d U . .
O2 O 0.2885(7) 0.1720(7) 0.6648(5) 0.0855(12) Uani 1 1 d U . .
O3 O 0.4109(6) 0.6316(5) 1.3778(5) 0.0656(10) Uani 1 1 d U . .
O4 O 0.3244(6) 0.4402(5) 1.4213(5) 0.0656(10) Uani 1 1 d U . .
O5W O 0.1218(13) 0.8058(13) 0.6275(10) 0.177(5) 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'
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'
H H 0.0000 0.0000 '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
O4 Zn1 O3 122.1(2) 1_554 2_667 ?
O4 Zn1 O1 96.2(3) 1_554 . ?
O3 Zn1 O1 141.6(2) 2_667 . ?
O4 Zn1 N2 90.58(17) 1_554 1_544 ?
O3 Zn1 N2 87.78(17) 2_667 1_544 ?
O1 Zn1 N2 94.5(2) . 1_544 ?
O4 Zn1 N1 91.31(16) 1_554 . ?
O3 Zn1 N1 90.89(17) 2_667 . ?
O1 Zn1 N1 85.71(18) . . ?
N2 Zn1 N1 178.07(15) 1_544 . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 119.2(4) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 117.5(4) . . ?
C4 C3 C6 122.7(4) . . ?
C2 C3 C6 119.8(4) . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C10 C6 C7 116.9(4) . . ?
C10 C6 C3 122.9(4) . . ?
C7 C6 C3 120.2(4) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
N2 C8 C7 123.8(5) . . ?
N2 C8 H8A 118.1 . . ?
C7 C8 H8A 118.1 . . ?
N2 C9 C10 124.0(5) . . ?
N2 C9 H9A 118.0 . . ?
C10 C9 H9A 118.0 . . ?
C9 C10 C6 119.4(5) . . ?
C9 C10 H10A 120.3 . . ?
C6 C10 H10A 120.3 . . ?
O2 C11 O1 121.4(7) . . ?
O2 C11 C12 120.9(7) . . ?
O1 C11 C12 117.7(6) . . ?
C13 C12 C11 111.3(5) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C18 117.7(5) . . ?
C14 C13 C12 122.1(5) . . ?
C18 C13 C12 120.2(5) . . ?
C13 C14 C15 121.1(5) . . ?
C13 C14 H14A 119.4 . . ?
C15 C14 H14A 119.4 . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C17 C16 C15 118.1(5) . . ?
C17 C16 C19 120.3(6) . . ?
C15 C16 C19 121.5(6) . . ?
C16 C17 C18 120.9(5) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C13 C18 C17 121.2(5) . . ?
C13 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C16 C19 C20 108.3(5) . . ?
C16 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
C16 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
O4 C20 O3 125.3(6) . . ?
O4 C20 C19 117.5(6) . . ?
O3 C20 C19 117.1(5) . . ?
C5 N1 C1 117.8(4) . . ?
C5 N1 Zn1 124.0(3) . . ?
C1 N1 Zn1 117.8(3) . . ?
C8 N2 C9 116.5(4) . . ?
C8 N2 Zn1 122.8(3) . 1_566 ?
C9 N2 Zn1 120.6(3) . 1_566 ?
C11 O1 Zn1 104.2(5) . . ?
C20 O3 Zn1 118.3(4) . 2_667 ?
C20 O4 Zn1 164.7(4) . 1_556 ?
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 O4 2.030(4) 1_554 ?
Zn1 O3 2.033(5) 2_667 ?
Zn1 O1 2.095(6) . ?
Zn1 N2 2.158(4) 1_544 ?
Zn1 N1 2.190(4) . ?
C1 N1 1.340(6) . ?
C1 C2 1.384(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.398(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(7) . ?
C3 C6 1.482(6) . ?
C4 C5 1.394(7) . ?
C4 H4A 0.9500 . ?
C5 N1 1.331(6) . ?
C5 H5A 0.9500 . ?
C6 C10 1.388(7) . ?
C6 C7 1.391(7) . ?
C7 C8 1.385(7) . ?
C7 H7A 0.9500 . ?
C8 N2 1.327(6) . ?
C8 H8A 0.9500 . ?
C9 N2 1.337(7) . ?
C9 C10 1.378(8) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 O2 1.211(8) . ?
C11 O1 1.260(9) . ?
C11 C12 1.507(10) . ?
C12 C13 1.501(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.377(8) . ?
C13 C18 1.386(8) . ?
C14 C15 1.388(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.381(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(8) . ?
C16 C19 1.519(8) . ?
C17 C18 1.388(8) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.521(9) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O4 1.226(6) . ?
C20 O3 1.257(8) . ?
