#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:49:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180357 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/26/7202629.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_7202629
loop_
_publ_author_name
'Chen, Shu-Mei'
'Zhang, Jian'
'Lu, Can-Zhong'
_publ_section_title
;
 One-pot synthesis of two isomeric zinc complexes with unusual
 polycatenation motifs
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              390
_journal_paper_doi               10.1039/b617362d
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '2(C21 H18 N2 O4 Zn), 3(H2 O)'
_chemical_formula_sum            'C42 H42 N4 O11 Zn2'
_chemical_formula_weight         909.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.920(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.019(6)
_cell_length_b                   11.483(3)
_cell_length_c                   19.949(6)
_cell_measurement_reflns_used    4851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.10
_cell_volume                     4173(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15875
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7272
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1200
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4793
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+6.1401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                4288
_reflns_number_total             4793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b617362d.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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7202629
#BEGIN Tags that were not found in dictionaries:
_refine_ls_r_factor_ref          0.0505
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.364003(15) 0.13292(2) 0.303795(16) 0.03892(12) Uani 1 1 d . . .
O1 O 0.39443(13) 0.2003(2) 0.20149(13) 0.0743(7) Uani 1 1 d . . .
O1W O 0.5000 0.3790(4) 0.2500 0.175(4) Uani 1 2 d S . .
H1WA H 0.5349 0.3300 0.2702 0.210 Uiso 1 1 d R . .
O2 O 0.28971(13) 0.1524(2) 0.19161(12) 0.0613(6) Uani 1 1 d . . .
O2W O 0.22707(19) 0.4015(3) 0.3733(2) 0.1089(11) Uani 1 1 d . . .
H2WA H 0.2566 0.3772 0.3590 0.131 Uiso 1 1 d RD . .
H2WB H 0.2273 0.4659 0.3524 0.131 Uiso 1 1 d RD . .
O3 O 0.34279(12) 0.34874(18) 0.34105(13) 0.0639(6) Uani 1 1 d . . .
O4 O 0.43880(11) 0.23296(17) 0.38505(12) 0.0547(5) Uani 1 1 d . . .
N1 N 0.29519(12) 0.07893(19) 0.34300(12) 0.0431(5) Uani 1 1 d . . .
N2 N -0.06978(13) 0.49024(19) 0.32287(13) 0.0459(5) Uani 1 1 d . . .
C1 C 0.31222(17) 0.0976(3) 0.41618(17) 0.0534(7) Uani 1 1 d . . .
H1A H 0.3589 0.1252 0.4510 0.064 Uiso 1 1 calc R . .
C2 C 0.26342(18) 0.0776(3) 0.44218(18) 0.0574(7) Uani 1 1 d . . .
H2B H 0.2774 0.0920 0.4936 0.069 Uiso 1 1 calc R . .
C3 C 0.19383(17) 0.0362(2) 0.39195(18) 0.0494(7) Uani 1 1 d . B .
C4 C 0.17757(17) 0.0138(3) 0.3178(2) 0.0574(7) Uani 1 1 d . . .
H4A H 0.1320 -0.0168 0.2825 0.069 Uiso 1 1 calc R . .
C5 C 0.22857(16) 0.0365(3) 0.29482(17) 0.0525(7) Uani 1 1 d . . .
H5A H 0.2159 0.0215 0.2438 0.063 Uiso 1 1 calc R . .
C6 C 0.1387(2) 0.0205(3) 0.4181(2) 0.0676(10) Uani 1 1 d . . .
H6A H 0.1619 -0.0158 0.4688 0.081 Uiso 1 1 calc R A 1
H6B H 0.0992 -0.0296 0.3822 0.081 Uiso 1 1 calc R A 1
C7A C 0.1068(4) 0.1448(6) 0.4219(4) 0.053(2) Uani 0.492(9) 1 d P B 1
H7AA H 0.0762 0.1374 0.4454 0.064 Uiso 0.492(9) 1 calc PR B 1
H7AB H 0.1468 0.1976 0.4533 0.064 Uiso 0.492(9) 1 calc PR B 1
C7B C 0.0696(4) 0.0999(5) 0.3737(4) 0.0493(18) Uani 0.508(9) 1 d P B 2
H7BA H 0.0501 0.0943 0.3183 0.059 Uiso 0.508(9) 1 calc PR B 2
H7BB H 0.0316 0.0775 0.3852 0.059 Uiso 0.508(9) 1 calc PR B 2
C8B C 0.0633(5) 0.1912(7) 0.3428(5) 0.080(3) Uani 0.492(9) 1 d P B 1
H8BA H 0.0254 0.1367 0.3092 0.096 Uiso 0.492(9) 1 calc PR B 1
H8BB H 0.0941 0.2093 0.3208 0.096 Uiso 0.492(9) 1 calc PR B 1
C8A C 0.0959(3) 0.2222(6) 0.4017(4) 0.0566(19) Uani 0.508(9) 1 d P B 2
H8AA H 0.1352 0.2429 0.3917 0.068 Uiso 0.508(9) 1 calc PR B 2
H8AB H 0.1145 0.2275 0.4569 0.068 Uiso 0.508(9) 1 calc PR B 2
C9 C -0.0899(2) 0.3804(3) 0.3240(3) 0.0679(9) Uani 1 1 d . . .
H9A H -0.1374 0.3659 0.3139 0.081 Uiso 1 1 calc R . .
C10 C -0.0433(3) 0.2880(3) 0.3394(3) 0.0980(16) Uani 1 1 d . B .
H10A H -0.0597 0.2124 0.3383 0.118 Uiso 1 1 calc R . .
C11 C 0.0281(3) 0.3076(4) 0.3564(3) 0.1029(18) Uani 1 1 d . . .
C12 C 0.0484(2) 0.4198(3) 0.3539(3) 0.0743(10) Uani 1 1 d . B .
H12A H 0.0956 0.4361 0.3637 0.089 Uiso 1 1 calc R . .
C13 C -0.00118(16) 0.5081(3) 0.33703(19) 0.0553(7) Uani 1 1 d . . .
H13A H 0.0135 0.5840 0.3353 0.066 Uiso 1 1 calc R B .
C14 C 0.21215(16) 0.2452(3) 0.03970(16) 0.0504(6) Uani 1 1 d . . .
H14A H 0.1865 0.2422 0.0665 0.060 Uiso 1 1 calc R . .
C15 C 0.28646(15) 0.2204(2) 0.07776(14) 0.0432(6) Uani 1 1 d . . .
C16 C 0.32423(16) 0.2256(3) 0.03799(17) 0.0524(7) Uani 1 1 d . . .
H16A H 0.3743 0.2095 0.0633 0.063 Uiso 1 1 calc R . .
C17 C 0.32695(17) 0.1893(2) 0.16260(16) 0.0500(6) Uani 1 1 d . . .
C18 C 0.52921(14) 0.3936(2) 0.49765(16) 0.0415(5) Uani 1 1 d . . .
H18A H 0.5490 0.3218 0.4962 0.050 Uiso 1 1 calc R . .
C19 C 0.45657(14) 0.4182(2) 0.44447(14) 0.0371(5) Uani 1 1 d . . .
C20 C 0.42764(14) 0.5254(2) 0.44726(15) 0.0416(5) Uani 1 1 d . . .
H20A H 0.3789 0.5428 0.4118 0.050 Uiso 1 1 calc R . .
C21 C 0.40832(15) 0.3289(2) 0.38523(15) 0.0433(6) 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
_geom_angle_publ_flag
O4 Zn1 O2 135.41(9) . . ?
O4 Zn1 N1 106.71(9) . . ?
O2 Zn1 N1 98.90(9) . . ?
O4 Zn1 N2 97.10(9) . 3_545 ?
O2 Zn1 N2 111.96(10) . 3_545 ?
N1 Zn1 N2 103.24(9) . 3_545 ?
O4 Zn1 O1 93.77(9) . . ?
O2 Zn1 O1 55.77(9) . . ?
N1 Zn1 O1 154.67(8) . . ?
N2 Zn1 O1 88.47(9) 3_545 . ?
O4 Zn1 C17 115.52(9) . . ?
O2 Zn1 C17 28.00(9) . . ?
N1 Zn1 C17 126.87(9) . . ?
N2 Zn1 C17 102.00(9) 3_545 . ?
O1 Zn1 C17 27.80(8) . . ?
C17 O1 Zn1 78.69(18) . . ?
C17 O2 Zn1 103.58(19) . . ?
H2WA O2W H2WB 86.3 . . ?
C21 O4 Zn1 108.08(18) . . ?
C5 N1 C1 117.3(2) . . ?
C5 N1 Zn1 121.44(18) . . ?
C1 N1 Zn1 120.8(2) . . ?
C9 N2 C13 117.2(3) . . ?
C9 N2 Zn1 124.4(2) . 3_455 ?
C13 N2 Zn1 118.32(19) . 3_455 ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2B 120.0 . . ?
C3 C2 H2B 120.0 . . ?
C4 C3 C2 116.9(3) . . ?
C4 C3 C6 122.3(3) . . ?
C2 C3 C6 120.7(3) . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C3 C6 C7B 113.1(3) . . ?
C3 C6 C7A 109.0(3) . . ?
C7B C6 C7A 37.9(3) . . ?
C3 C6 H6A 109.9 . . ?
C7B C6 H6A 133.1 . . ?
C7A C6 H6A 109.9 . . ?
C3 C6 H6B 109.9 . . ?
C7B C6 H6B 73.5 . . ?
C7A C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8B C7A C6 108.9(6) . . ?
C8B C7A H7AA 109.9 . . ?
C6 C7A H7AA 109.9 . . ?
C8B C7A H7AB 109.9 . . ?
C6 C7A H7AB 109.9 . . ?
H7AA C7A H7AB 108.3 . . ?
C8A C7B C6 105.5(5) . . ?
C8A C7B H7BA 110.6 . . ?
C6 C7B H7BA 110.6 . . ?
C8A C7B H7BB 110.6 . . ?
C6 C7B H7BB 110.6 . . ?
H7BA C7B H7BB 108.8 . . ?
C7A C8B C11 102.2(6) . . ?
C7A C8B H8BA 111.3 . . ?
C11 C8B H8BA 111.3 . . ?
C7A C8B H8BB 111.3 . . ?
C11 C8B H8BB 111.3 . . ?
H8BA C8B H8BB 109.2 . . ?
C7B C8A C11 107.7(5) . . ?
C7B C8A H8AA 110.2 . . ?
C11 C8A H8AA 110.2 . . ?
C7B C8A H8AB 110.2 . . ?
C11 C8A H8AB 110.2 . . ?
H8AA C8A H8AB 108.5 . . ?
N2 C9 C10 122.6(3) . . ?
N2 C9 H9A 118.7 . . ?
C10 C9 H9A 118.7 . . ?
C9 C10 C11 119.7(4) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 117.7(3) . . ?
C12 C11 C8A 113.3(4) . . ?
C10 C11 C8A 126.5(4) . . ?
C12 C11 C8B 126.7(5) . . ?
C10 C11 C8B 110.8(5) . . ?
C8A C11 C8B 39.5(4) . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
N2 C13 C12 123.0(3) . . ?
N2 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
C15 C14 C16 120.4(3) . 7 ?
C15 C14 H14A 119.8 . . ?
C16 C14 H14A 119.8 7 . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 C17 119.5(3) . . ?
C14 C15 C17 121.0(3) . . ?
C15 C16 C14 120.0(3) . 7 ?
C15 C16 H16A 120.0 . . ?
C14 C16 H16A 120.0 7 . ?
O1 C17 O2 121.9(3) . . ?
O1 C17 C15 120.5(3) . . ?
O2 C17 C15 117.6(3) . . ?
O1 C17 Zn1 73.52(17) . . ?
O2 C17 Zn1 48.42(14) . . ?
C15 C17 Zn1 165.8(2) . . ?
C20 C18 C19 120.5(2) 5_666 . ?
C20 C18 H18A 119.7 5_666 . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 119.2(2) . . ?
C18 C19 C21 120.9(2) . . ?
C20 C19 C21 119.8(2) . . ?
C18 C20 C19 120.2(2) 5_666 . ?
C18 C20 H20A 119.9 5_666 . ?
C19 C20 H20A 119.9 . . ?
O3 C21 O4 122.8(2) . . ?
O3 C21 C19 120.6(2) . . ?
O4 C21 C19 116.5(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 O4 1.9690(19) . ?
Zn1 O2 2.003(2) . ?
Zn1 N1 2.053(2) . ?
Zn1 N2 2.059(2) 3_545 ?
Zn1 O1 2.545(3) . ?
Zn1 C17 2.602(3) . ?
O1 C17 1.238(4) . ?
O1W H1WA 0.8501 . ?
O2 C17 1.257(4) . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8499 . ?
O3 C21 1.231(3) . ?
O4 C21 1.275(3) . ?
N1 C5 1.334(3) . ?
N1 C1 1.336(4) . ?
N2 C9 1.334(4) . ?
N2 C13 1.340(4) . ?
N2 Zn1 2.059(2) 3_455 ?
C1 C2 1.380(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.381(5) . ?
C2 H2B 0.9300 . ?
C3 C4 1.366(4) . ?
C3 C6 1.500(4) . ?
C4 C5 1.385(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7B 1.563(6) . ?
C6 C7A 1.594(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7A C8B 1.474(11) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7B C8A 1.510(9) . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C8B C11 1.614(8) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8A C11 1.590(7) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C9 C10 1.371(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.382(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.365(6) . ?
C12 C13 1.370(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.383(4) . ?
C14 C16 1.385(4) 7 ?
C14 H14A 0.9300 . ?
C15 C16 1.375(4) . ?
C15 C17 1.510(4) . ?
C16 C14 1.385(4) 7 ?
C16 H16A 0.9300 . ?
C18 C20 1.379(4) 5_666 ?
C18 C19 1.386(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.387(3) . ?
C19 C21 1.510(3) . ?
C20 C18 1.379(4) 5_666 ?
C20 H20A 0.9300 . ?
