#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:41:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180515 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/84/7218446.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_7218446
loop_
_publ_author_name
'Wu, He'
'Sun, Wujuan'
'Shi, Ting'
'Liao, Xuzhao'
'Zhao, Wenjie'
'Yang, Xuwu'
_publ_section_title
;
 The various architectures and properties of a series of coordination
 polymers tuned by the central metals and auxiliary N-donor ligands
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              11088
_journal_paper_doi               10.1039/C4CE01602E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         C27H22N4O8Zn
_chemical_formula_sum            'C27 H22 N4 O8 Zn'
_chemical_formula_weight         595.86
_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                 100.022(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8024(13)
_cell_length_b                   15.776(3)
_cell_length_c                   22.417(4)
_cell_measurement_reflns_used    2455
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.72
_cell_measurement_theta_min      2.58
_cell_volume                     2717.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.850
_diffrn_measured_fraction_theta_max 0.850
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1543
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10949
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.8462
_exptl_absorpt_correction_T_min  0.8165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0617
_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)+(0.0603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1878
_reflns_number_gt                2333
_reflns_number_total             4552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01602e2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218446--7218450.cif.
;
_cod_original_cell_volume        2717.3(8)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7218446
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.28045(10) 0.83158(5) 0.20284(3) 0.0364(2) Uani 1 1 d . . .
O1 O 0.2840(9) 1.0120(4) 0.1392(3) 0.085(2) Uani 1 1 d . . .
O2 O 0.4121(7) 0.9369(3) 0.2171(2) 0.0490(12) Uani 1 1 d . . .
N2 N 0.0795(7) 0.8543(3) 0.2459(2) 0.0394(13) Uani 1 1 d . . .
N3 N -0.0834(7) 0.8559(3) 0.3174(2) 0.0387(13) Uani 1 1 d . . .
C5 C 0.3970(10) 1.0009(5) 0.1842(4) 0.0518(19) Uani 1 1 d . . .
O5 O -0.0223(8) 1.0379(4) 0.4277(2) 0.0680(17) Uani 1 1 d . . .
C6 C 0.5314(9) 1.0691(4) 0.2027(3) 0.0388(16) Uani 1 1 d . . .
O6 O 0.2081(8) 0.9923(5) 0.4887(2) 0.0761(18) Uani 1 1 d . . .
H6A H 0.1441 0.9798 0.5173 0.091 Uiso 1 1 d R . .
C7 C 0.6408(10) 1.0911(5) 0.1628(3) 0.0512(19) Uani 1 1 d . . .
H7A H 0.6212 1.0683 0.1240 0.061 Uiso 1 1 calc R . .
C8 C 0.7776(10) 1.1458(5) 0.1795(4) 0.054(2) Uani 1 1 d . . .
H8A H 0.8485 1.1607 0.1518 0.065 Uiso 1 1 calc R . .
C9 C 0.8097(9) 1.1787(4) 0.2379(3) 0.0444(17) Uani 1 1 d . . .
C10 C 0.7008(10) 1.1584(4) 0.2763(3) 0.0469(18) Uani 1 1 d . . .
H10A H 0.7205 1.1829 0.3146 0.056 Uiso 1 1 calc R . .
C11 C 0.5601(9) 1.1027(4) 0.2621(3) 0.0426(17) Uani 1 1 d . . .
C12 C 0.4507(9) 1.0825(4) 0.3067(3) 0.0397(16) Uani 1 1 d . . .
C13 C 0.2694(10) 1.0801(5) 0.2916(3) 0.0477(18) Uani 1 1 d . . .
H13A H 0.2161 1.0913 0.2519 0.057 Uiso 1 1 calc R . .
C14 C 0.1681(10) 1.0615(5) 0.3347(3) 0.0489(18) Uani 1 1 d . . .
H14A H 0.0475 1.0608 0.3239 0.059 Uiso 1 1 calc R . .
C15 C 0.2447(10) 1.0437(4) 0.3936(3) 0.0438(17) Uani 1 1 d . . .
C16 C 0.4261(10) 1.0452(5) 0.4097(3) 0.052(2) Uani 1 1 d . . .
H16A H 0.4794 1.0321 0.4490 0.063 Uiso 1 1 calc R . .
C17 C 0.5249(10) 1.0663(5) 0.3665(3) 0.0516(19) Uani 1 1 d . . .
H17A H 0.6451 1.0699 0.3779 0.062 Uiso 1 1 calc R . .
C18 C 0.1362(11) 1.0234(5) 0.4394(3) 0.0494(19) Uani 1 1 d . . .
C19 C -0.0580(10) 0.9086(5) 0.2302(3) 0.0507(19) Uani 1 1 d . . .
H19A H -0.0785 0.9402 0.1946 0.061 Uiso 1 1 calc R . .
C20 C -0.1591(10) 0.9102(5) 0.2727(3) 0.0492(19) Uani 1 1 d . . .
H20A H -0.2601 0.9418 0.2720 0.059 Uiso 1 1 calc R . .
C21 C 0.0592(9) 0.8217(5) 0.2990(3) 0.0431(17) Uani 1 1 d . . .
H21A H 0.1321 0.7814 0.3205 0.052 Uiso 1 1 calc R . .
C22 C -0.1425(9) 0.8341(4) 0.3727(3) 0.0410(16) Uani 1 1 d . . .
C23 C -0.0380(11) 0.7916(5) 0.4171(3) 0.055(2) Uani 1 1 d . . .
H23A H 0.0768 0.7809 0.4132 0.066 Uiso 1 1 calc R . .
C24 C -0.0966(11) 0.7638(5) 0.4675(3) 0.059(2) Uani 1 1 d . . .
H24A H -0.0241 0.7324 0.4967 0.071 Uiso 1 1 calc R . .
C25 C -0.2668(9) 0.7829(4) 0.4750(3) 0.0416(17) Uani 1 1 d . . .
C26 C -0.3716(10) 0.8270(5) 0.4304(3) 0.0471(17) Uani 1 1 d . . .
H26A H -0.4850 0.8398 0.4348 0.057 Uiso 1 1 calc R . .
C27 C -0.3120(10) 0.8529(4) 0.3788(3) 0.0445(18) Uani 1 1 d . . .
H27A H -0.3846 0.8825 0.3486 0.053 Uiso 1 1 calc R . .
O8B O -0.652(3) 0.9615(12) 0.0195(6) 0.199(10) Uani 0.663(15) 1 d P A 1
O8A O -0.383(2) 0.8810(11) 0.0863(9) 0.083(8) Uani 0.337(15) 1 d P A 2
O7 O 0.3221(9) 0.6864(4) 0.3833(3) 0.0823(19) Uani 1 1 d . . .
C1 C 0.9620(11) 1.2359(5) 0.2591(4) 0.058(2) Uani 1 1 d . . .
O4 O 1.0727(7) 1.2496(3) 0.2265(3) 0.0731(18) Uani 1 1 d . . .
O3 O 0.9766(9) 1.2676(4) 0.3105(3) 0.080(2) Uani 1 1 d . . .
N4 N -0.3281(8) 0.7523(4) 0.5269(2) 0.0436(14) Uani 1 1 d . . .
C4 C -0.2346(10) 0.7392(4) 0.5818(3) 0.0451(18) Uani 1 1 d . . .
H4A H -0.1165 0.7513 0.5922 0.054 Uiso 1 1 calc R . .
C2 C -0.4959(11) 0.7250(6) 0.5298(4) 0.065(2) Uani 1 1 d . . .
H2A H -0.5925 0.7268 0.4990 0.078 Uiso 1 1 calc R . .
N1 N -0.3282(9) 0.7073(4) 0.6195(3) 0.0486(15) Uani 1 1 d . . .
C3 C -0.4898(12) 0.6952(7) 0.5871(4) 0.075(3) Uani 1 1 d . . .
H3A H -0.5822 0.6703 0.6017 0.090 Uiso 1 1 calc R . .
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
O2 Zn1 N1 122.5(2) . 4_675
O2 Zn1 N2 101.6(2) . .
N1 Zn1 N2 105.3(2) 4_675 .
O2 Zn1 O4 100.9(2) . 2_645
N1 Zn1 O4 124.8(2) 4_675 2_645
N2 Zn1 O4 96.4(2) . 2_645
O2 Zn1 O3 88.4(2) . 2_645
N1 Zn1 O3 88.1(2) 4_675 2_645
N2 Zn1 O3 154.6(2) . 2_645
O4 Zn1 O3 58.6(2) 2_645 2_645
O2 Zn1 C1 95.1(2) . 2_645
N1 Zn1 C1 108.2(3) 4_675 2_645
N2 Zn1 C1 125.6(3) . 2_645
O4 Zn1 C1 29.3(3) 2_645 2_645
O3 Zn1 C1 29.3(2) 2_645 2_645
C5 O2 Zn1 127.0(5) . .
C21 N2 C19 105.2(6) . .
C21 N2 Zn1 125.8(5) . .
C19 N2 Zn1 129.0(5) . .
C21 N3 C20 107.2(5) . .
C21 N3 C22 124.6(6) . .
C20 N3 C22 128.2(6) . .
O1 C5 O2 125.5(7) . .
O1 C5 C6 119.2(7) . .
O2 C5 C6 115.3(7) . .
C7 C6 C11 120.0(6) . .
C7 C6 C5 118.6(6) . .
C11 C6 C5 120.9(6) . .
C8 C7 C6 121.3(7) . .
C7 C8 C9 119.6(7) . .
C10 C9 C8 118.8(7) . .
C10 C9 C1 119.5(7) . .
C8 C9 C1 121.7(7) . .
C9 C10 C11 124.1(7) . .
C10 C11 C6 116.0(6) . .
C10 C11 C12 120.8(6) . .
C6 C11 C12 123.2(6) . .
C17 C12 C13 117.7(7) . .
C17 C12 C11 120.5(7) . .
C13 C12 C11 121.8(6) . .
C14 C13 C12 120.9(7) . .
C15 C14 C13 120.5(8) . .
C14 C15 C16 119.6(7) . .
C14 C15 C18 120.3(7) . .
C16 C15 C18 120.1(7) . .
C17 C16 C15 119.2(7) . .
C16 C17 C12 122.1(7) . .
O5 C18 O6 122.5(7) . .
O5 C18 C15 119.0(7) . .
O6 C18 C15 118.5(7) . .
C20 C19 N2 111.1(6) . .
C19 C20 N3 106.1(6) . .
N2 C21 N3 110.4(6) . .
C23 C22 C27 119.9(6) . .
C23 C22 N3 120.8(6) . .
C27 C22 N3 119.2(6) . .
C22 C23 C24 121.6(7) . .
C23 C24 C25 119.5(7) . .
C26 C25 C24 118.8(6) . .
C26 C25 N4 122.0(6) . .
C24 C25 N4 119.2(7) . .
C25 C26 C27 121.1(7) . .
C26 C27 C22 119.0(7) . .
O3 C1 O4 120.9(8) . .
O3 C1 C9 118.4(9) . .
O4 C1 C9 120.7(8) . .
O3 C1 Zn1 60.6(5) . 2_655
O4 C1 Zn1 60.3(4) . 2_655
C9 C1 Zn1 178.9(6) . 2_655
C1 O4 Zn1 90.4(6) . 2_655
C1 O3 Zn1 90.1(6) . 2_655
C4 N4 C2 106.0(6) . .
C4 N4 C25 127.1(6) . .
C2 N4 C25 126.8(6) . .
N1 C4 N4 112.2(7) . .
C3 C2 N4 105.8(7) . .
C4 N1 C3 106.3(6) . .
C4 N1 Zn1 121.7(6) . 4_576
C3 N1 Zn1 131.2(5) . 4_576
N1 C3 C2 109.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.950(5) .
Zn1 N1 2.009(6) 4_675
Zn1 N2 2.012(5) .
Zn1 O4 2.205(6) 2_645
Zn1 O3 2.213(7) 2_645
Zn1 C1 2.539(8) 2_645
O1 C5 1.231(9) .
O2 C5 1.243(9) .
N2 C21 1.330(8) .
N2 C19 1.370(9) .
N3 C21 1.364(8) .
N3 C20 1.372(8) .
N3 C22 1.438(8) .
C5 C6 1.509(10) .
O5 C18 1.240(9) .
C6 C7 1.383(9) .
C6 C11 1.415(9) .
O6 C18 1.250(9) .
C7 C8 1.373(10) .
C8 C9 1.390(11) .
C9 C10 1.349(9) .
C9 C1 1.502(10) .
C10 C11 1.398(10) .
C11 C12 1.459(9) .
C12 C17 1.388(9) .
C12 C13 1.397(10) .
C13 C14 1.383(10) .
C14 C15 1.380(10) .
C15 C16 1.398(11) .
C15 C18 1.475(10) .
C16 C17 1.378(10) .
C19 C20 1.338(10) .
C22 C23 1.349(10) .
C22 C27 1.385(9) .
C23 C24 1.363(9) .
C24 C25 1.400(11) .
C25 C26 1.366(10) .
C25 N4 1.418(8) .
C26 C27 1.381(9) .
C1 O3 1.243(10) .
C1 O4 1.243(10) .
C1 Zn1 2.539(8) 2_655
O4 Zn1 2.205(6) 2_655
O3 Zn1 2.213(7) 2_655
N4 C4 1.334(9) .
N4 C2 1.391(10) .
C4 N1 1.309(8) .
C2 C3 1.359(10) .
N1 C3 1.355(11) .
N1 Zn1 2.009(6) 4_576
