#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:52:29 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179676 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512892.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_4512892
loop_
_publ_author_name
'Yang, Jin-Xia'
'Qin, Ye-Yan'
'Cheng, Jian-Kai'
'Zhang, Xin'
'Yao, Yuan-Gen'
_publ_section_title
;
 Construction of a Series of Zn(II) Compounds with Different Entangle
 Motifs by Varying Flexible Aliphatic Dicarboxylic Acids
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2223
_journal_paper_doi               10.1021/cg501879w
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C22 H26 N4 O4 Zn, 3(O)'
_chemical_formula_sum            'C22 H26 N4 O7 Zn'
_chemical_formula_weight         523.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.999(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9583(13)
_cell_length_b                   15.7360(16)
_cell_length_c                   20.212(2)
_cell_measurement_reflns_used    2087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.2510
_cell_measurement_theta_min      2.8750
_cell_volume                     2521.6(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9552
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088.0
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0767
_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)+(0.1062P)²+4.2049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2264
_reflns_number_gt                2935
_reflns_number_total             4439
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501879w_si_002.cif
_cod_data_source_block           Compound-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 4512887--4512892.cif.
;
_cod_original_cell_volume        2521.6(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4512892
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Zn1 Zn -0.13860(9) 0.67257(4) 0.73243(3) 0.0581(3) Uani 1 1 d .
C1 C -0.2045(8) 0.7122(4) 0.5863(3) 0.0666(17) Uani 1 1 d .
H1A H -0.1105 0.6818 0.5754 0.080 Uiso 1 1 calc R
C2 C -0.3141(9) 0.7513(4) 0.5425(3) 0.0685(18) Uani 1 1 d .
H2A H -0.3103 0.7538 0.4967 0.082 Uiso 1 1 calc R
C3 C -0.3883(8) 0.7687(4) 0.6422(3) 0.0648(17) Uani 1 1 d .
H3A H -0.4484 0.7861 0.6772 0.078 Uiso 1 1 calc R
C4 C -0.5806(9) 0.8350(4) 0.5531(4) 0.081(2) Uani 1 1 d .
H4A H -0.6534 0.8432 0.5886 0.098 Uiso 1 1 calc R
H4B H -0.6428 0.8023 0.5184 0.098 Uiso 1 1 calc R
C5 C -0.5368(7) 0.9207(4) 0.5255(3) 0.0582(15) Uani 1 1 d .
C6 C -0.4703(8) 0.9841(5) 0.5658(3) 0.0678(18) Uani 1 1 d .
H6A H -0.4497 0.9739 0.6111 0.081 Uiso 1 1 calc R
C7 C -0.5670(8) 0.9376(4) 0.4589(3) 0.0686(18) Uani 1 1 d .
H7A H -0.6130 0.8957 0.4303 0.082 Uiso 1 1 calc R
C8 C -0.2775(9) 0.4982(4) 0.7627(3) 0.0647(17) Uani 1 1 d .
H8A H -0.1990 0.4690 0.7400 0.078 Uiso 1 1 calc R
C9 C -0.4018(8) 0.4623(4) 0.7936(3) 0.0654(17) Uani 1 1 d .
H9A H -0.4252 0.4045 0.7964 0.078 Uiso 1 1 calc R
C10 C -0.4123(8) 0.5985(4) 0.8054(3) 0.0572(15) Uani 1 1 d .
H10A H -0.4463 0.6520 0.8184 0.069 Uiso 1 1 calc R
C11 C -0.6283(7) 0.5192(5) 0.8627(3) 0.0651(17) Uani 1 1 d .
H11A H -0.6971 0.4704 0.8488 0.078 Uiso 1 1 calc R
H11B H -0.6985 0.5695 0.8576 0.078 Uiso 1 1 calc R
C12 C -0.5631(7) 0.5092(4) 0.9345(3) 0.0582(16) Uani 1 1 d .
C13 C -0.5589(8) 0.5772(5) 0.9759(3) 0.0655(17) Uani 1 1 d .
H13A H -0.5995 0.6295 0.9602 0.079 Uiso 1 1 calc R
C14 C -0.5057(8) 0.4309(4) 0.9586(3) 0.0669(17) Uani 1 1 d .
H14A H -0.5106 0.3838 0.9307 0.080 Uiso 1 1 calc R
C15 C 0.1236(17) 0.5979(7) 0.6859(5) 0.115(4) Uani 1 1 d .
C16 C 0.2956(10) 0.5716(7) 0.6622(4) 0.106(3) Uani 1 1 d .
H16A H 0.3671 0.6216 0.6636 0.128 Uiso 1 1 calc R
H16B H 0.3476 0.5314 0.6940 0.128 Uiso 1 1 calc R
C17 C 0.2959(17) 0.5352(8) 0.5982(5) 0.153(5) Uani 1 1 d .
H17A H 0.2213 0.4864 0.5960 0.184 Uiso 1 1 calc R
H17B H 0.4088 0.5146 0.5929 0.184 Uiso 1 1 calc R
C18 C 0.2444(17) 0.5918(10) 0.5419(5) 0.175(6) Uani 1 1 d .
H18A H 0.1224 0.5958 0.5386 0.210 Uiso 1 1 calc R
H18B H 0.2881 0.6480 0.5530 0.210 Uiso 1 1 calc R
C19 C 0.290(2) 0.5721(10) 0.4826(5) 0.201(8) Uani 1 1 d .
H19A H 0.2484 0.5152 0.4722 0.241 Uiso 1 1 calc R
H19B H 0.4120 0.5692 0.4860 0.241 Uiso 1 1 calc R
C20 C 0.2367(19) 0.6269(11) 0.4249(5) 0.201(8) Uani 1 1 d .
H20A H 0.1464 0.5980 0.3985 0.241 Uiso 1 1 calc R
H20B H 0.1897 0.6787 0.4416 0.241 Uiso 1 1 calc R
C21 C 0.3552(18) 0.6491(7) 0.3839(6) 0.154(5) Uani 1 1 d .
H21A H 0.3995 0.5969 0.3667 0.185 Uiso 1 1 calc R
H21B H 0.4470 0.6757 0.4111 0.185 Uiso 1 1 calc R
C22 C 0.312(2) 0.7058(6) 0.3264(5) 0.122(5) Uani 1 1 d .
O1W O 0.2327(12) 0.8236(5) 0.6979(5) 0.183(4) Uani 1 1 d .
O1 O 0.0985(14) 0.6586(8) 0.7070(5) 0.211(6) Uani 1 1 d .
O2 O 0.0162(13) 0.5440(8) 0.6722(6) 0.193(5) Uani 1 1 d .
O2W O 0.2562(11) 0.7425(4) 0.8755(3) 0.141(3) Uani 1 1 d .
O3 O 0.4277(10) 0.7515(4) 0.3069(3) 0.110(2) Uani 1 1 d .
O3W O -0.1052(11) 0.6272(6) 0.3063(7) 0.236(6) Uani 1 1 d D
O4 O 0.1720(11) 0.7080(4) 0.2984(4) 0.118(3) Uani 1 1 d D
N1 N -0.2503(6) 0.7234(3) 0.6490(2) 0.0565(12) Uani 1 1 d .
N2 N -0.4317(6) 0.7866(3) 0.5786(3) 0.0631(14) Uani 1 1 d .
N3 N -0.2839(6) 0.5847(3) 0.7698(2) 0.0553(12) Uani 1 1 d .
N4 N -0.4866(6) 0.5267(3) 0.8201(2) 0.0579(13) 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
O3 Zn1 N3 105.0(2) 4_576 .
O3 Zn1 N1 118.3(2) 4_576 .
N3 Zn1 N1 111.5(2) . .
O3 Zn1 O1 93.8(4) 4_576 .
N3 Zn1 O1 127.6(4) . .
N1 Zn1 O1 100.7(3) . .
C2 C1 N1 110.1(6) . .
C2 C1 H1A 124.9 . .
N1 C1 H1A 124.9 . .
C1 C2 N2 105.9(6) . .
C1 C2 H2A 127.0 . .
N2 C2 H2A 127.0 . .
N1 C3 N2 111.2(6) . .
N1 C3 H3A 124.4 . .
N2 C3 H3A 124.4 . .
N2 C4 C5 112.8(5) . .
N2 C4 H4A 109.0 . .
C5 C4 H4A 109.0 . .
N2 C4 H4B 109.0 . .
C5 C4 H4B 109.0 . .
H4A C4 H4B 107.8 . .
C6 C5 C7 118.0(6) . .
C6 C5 C4 121.5(6) . .
C7 C5 C4 120.5(7) . .
C5 C6 C7 121.7(6) . 3_476
C5 C6 H6A 119.1 . .
C7 C6 H6A 119.1 3_476 .
C6 C7 C5 120.3(6) 3_476 .
C6 C7 H7A 119.8 3_476 .
C5 C7 H7A 119.8 . .
C9 C8 N3 109.6(6) . .
C9 C8 H8A 125.2 . .
N3 C8 H8A 125.2 . .
C8 C9 N4 106.3(5) . .
C8 C9 H9A 126.8 . .
N4 C9 H9A 126.8 . .
N3 C10 N4 111.5(6) . .
N3 C10 H10A 124.3 . .
N4 C10 H10A 124.3 . .
N4 C11 C12 110.6(5) . .
N4 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
N4 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C13 C12 C14 119.6(6) . .
C13 C12 C11 120.0(6) . .
C14 C12 C11 120.4(6) . .
C12 C13 C14 120.3(6) . 3_467
C12 C13 H13A 119.9 . .
C14 C13 H13A 119.9 3_467 .
C13 C14 C12 120.1(6) 3_467 .
C13 C14 H14A 119.9 3_467 .
C12 C14 H14A 119.9 . .
O1 C15 O2 124.0(17) . .
O1 C15 C16 124.2(14) . .
O2 C15 C16 111.4(10) . .
C17 C16 C15 117.7(9) . .
C17 C16 H16A 107.9 . .
C15 C16 H16A 107.9 . .
C17 C16 H16B 107.9 . .
C15 C16 H16B 107.9 . .
H16A C16 H16B 107.2 . .
C16 C17 C18 116.0(10) . .
C16 C17 H17A 108.3 . .
C18 C17 H17A 108.3 . .
C16 C17 H17B 108.3 . .
C18 C17 H17B 108.3 . .
H17A C17 H17B 107.4 . .
C19 C18 C17 118.7(11) . .
C19 C18 H18A 107.6 . .
C17 C18 H18A 107.6 . .
C19 C18 H18B 107.6 . .
C17 C18 H18B 107.6 . .
H18A C18 H18B 107.1 . .
C18 C19 C20 119.8(12) . .
C18 C19 H19A 107.4 . .
C20 C19 H19A 107.4 . .
C18 C19 H19B 107.4 . .
C20 C19 H19B 107.4 . .
H19A C19 H19B 106.9 . .
C21 C20 C19 117.7(12) . .
C21 C20 H20A 107.9 . .
C19 C20 H20A 107.9 . .
C21 C20 H20B 107.9 . .
C19 C20 H20B 107.9 . .
H20A C20 H20B 107.2 . .
C20 C21 C22 120.6(13) . .
C20 C21 H21A 107.2 . .
C22 C21 H21A 107.2 . .
C20 C21 H21B 107.2 . .
C22 C21 H21B 107.2 . .
H21A C21 H21B 106.8 . .
O4 C22 O3 120.5(10) . .
O4 C22 C21 121.7(14) . .
O3 C22 C21 117.8(14) . .
C15 O1 Zn1 114.2(13) . .
C22 O3 Zn1 115.8(8) . 4_675
C3 N1 C1 105.3(5) . .
C3 N1 Zn1 127.8(4) . .
C1 N1 Zn1 126.7(4) . .
C3 N2 C2 107.4(5) . .
C3 N2 C4 125.8(6) . .
C2 N2 C4 126.8(6) . .
C10 N3 C8 105.0(5) . .
C10 N3 Zn1 126.6(4) . .
C8 N3 Zn1 128.4(4) . .
C10 N4 C9 107.6(5) . .
C10 N4 C11 125.3(6) . .
C9 N4 C11 126.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.959(6) 4_576
Zn1 N3 1.994(5) .
Zn1 N1 2.004(5) .
Zn1 O1 2.010(12) .
C1 C2 1.337(8) .
C1 N1 1.360(7) .
C1 H1A 0.9300 .
C2 N2 1.355(8) .
C2 H2A 0.9300 .
C3 N1 1.306(7) .
C3 N2 1.331(8) .
C3 H3A 0.9300 .
C4 N2 1.464(8) .
C4 C5 1.512(9) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.364(9) .
C5 C7 1.374(8) .
C6 C7 1.372(9) 3_476
C6 H6A 0.9300 .
C7 C6 1.372(9) 3_476
C7 H7A 0.9300 .
C8 C9 1.341(9) .
C8 N3 1.369(7) .
C8 H8A 0.9300 .
C9 N4 1.353(8) .
C9 H9A 0.9300 .
C10 N3 1.317(7) .
C10 N4 1.321(7) .
C10 H10A 0.9300 .
C11 N4 1.482(7) .
C11 C12 1.506(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.358(9) .
C12 C14 1.387(9) .
C13 C14 1.384(8) 3_467
C13 H13A 0.9300 .
C14 C13 1.384(8) 3_467
C14 H14A 0.9300 .
C15 O1 1.072(11) .
C15 O2 1.219(13) .
C15 C16 1.545(15) .
C16 C17 1.414(12) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.474(13) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C19 1.319(14) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.482(14) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.354(16) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.481(13) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O4 1.208(15) .
C22 O3 1.257(15) .
O3 Zn1 1.959(6) 4_675
