#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:44:19 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/74/7227408.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_7227408
loop_
_publ_author_name
'Xu, Guohong'
'Tang, Bei-bei'
'Hao, Liang'
'Liu, Gui-lei'
'Li, Hui'
_publ_section_title
;
 Ligand-dependent assembly of dinuclear, linear tetranuclear and
 one-dimensional Zn(ii) complexes with an aroylhydrazone Schiff base
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              781
_journal_paper_doi               10.1039/C6CE02292H
_journal_volume                  19
_journal_year                    2017
_chemical_formula_sum            'C50 H64 N8 O22 Zn4'
_chemical_formula_weight         1390.56
_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
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                115.54(3)
_cell_angle_beta                 95.02(3)
_cell_angle_gamma                94.99(3)
_cell_formula_units_Z            1
_cell_length_a                   8.4550(17)
_cell_length_b                   13.485(3)
_cell_length_c                   14.017(3)
_cell_measurement_reflns_used    5584
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.44
_cell_volume                     1422.6(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.1500
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14713
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             714
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.4150
_exptl_crystal_size_mid          0.1700
_exptl_crystal_size_min          0.0550
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                4695
_reflns_number_total             5551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce02292h2.cif
_cod_data_source_block           bo2089
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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.

'_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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227408--7227410.cif.
;
_cod_original_cell_volume        1422.6(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7227408
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
Zn1 Zn 0.70759(3) 0.88095(2) 0.75344(2) 0.02043(9) Uani 1 1 d .
Zn2 Zn 0.60413(3) 1.00517(2) 0.60460(2) 0.02051(9) Uani 1 1 d .
O9 O 0.7744(2) 0.48231(15) 1.02087(14) 0.0318(4) Uani 1 1 d .
O2 O 0.5802(2) 0.85887(14) 0.61619(14) 0.0277(4) Uani 1 1 d .
O3 O 0.8167(2) 0.84149(14) 0.86976(14) 0.0253(4) Uani 1 1 d .
O4 O 0.84567(19) 1.01518(14) 0.62018(13) 0.0241(4) Uani 1 1 d .
O5 O 0.91296(19) 0.92592(15) 0.71744(14) 0.0275(4) Uani 1 1 d .
O1 O 0.4380(2) 0.90361(14) 0.47176(14) 0.0272(4) Uani 1 1 d .
O6 O 0.5365(2) 1.09301(14) 0.74796(14) 0.0303(4) Uani 1 1 d .
O11 O 0.0752(2) 0.54701(15) 0.78467(15) 0.0312(4) Uani 1 1 d .
O8 O 0.9992(2) 0.62576(15) 1.17849(14) 0.0303(4) Uani 1 1 d .
H8 H 0.9576 0.5634 1.1661 0.045 Uiso 1 1 calc R
O10 O 0.4361(2) 0.49377(16) 0.74069(17) 0.0403(5) Uani 1 1 d .
O7 O 0.6059(2) 1.00604(15) 0.84799(14) 0.0338(5) Uani 1 1 d .
N1 N 0.6011(2) 0.71734(17) 0.70862(16) 0.0223(5) Uani 1 1 d .
N3 N 0.2669(3) 0.33148(18) 0.64770(18) 0.0291(5) Uani 1 1 d .
N2 N 0.6524(2) 0.67986(17) 0.78238(16) 0.0236(5) Uani 1 1 d .
H2 H 0.6142 0.6160 0.7766 0.028 Uiso 1 1 calc R
C24 C 0.0539(3) 0.6806(2) 0.6798(2) 0.0368(7) Uani 1 1 d .
H24A H -0.0028 0.6071 0.6540 0.055 Uiso 1 1 calc R
H24B H 0.1239 0.6822 0.6299 0.055 Uiso 1 1 calc R
H24C H -0.0214 0.7319 0.6874 0.055 Uiso 1 1 calc R
C11 C 0.9989(3) 0.7544(2) 1.1056(2) 0.0243(6) Uani 1 1 d .
H11 H 1.0775 0.8024 1.1610 0.029 Uiso 1 1 calc R
C6 C 0.4292(3) 0.6767(2) 0.54565(19) 0.0206(5) Uani 1 1 d .
C13 C 0.8216(3) 0.5798(2) 1.0170(2) 0.0238(5) Uani 1 1 d .
C4 C 0.2409(3) 0.6188(2) 0.3846(2) 0.0273(6) Uani 1 1 d .
H4 H 0.1655 0.5650 0.3308 0.033 Uiso 1 1 calc R
C16 C 0.9421(3) 0.9690(2) 0.65595(19) 0.0216(5) Uani 1 1 d .
C2 C 0.3927(3) 0.8022(2) 0.4637(2) 0.0209(5) Uani 1 1 d .
C9 C 0.8246(3) 0.7124(2) 0.9439(2) 0.0208(5) Uani 1 1 d .
N4 N 0.1477(3) 0.71155(18) 0.78226(19) 0.0326(5) Uani 1 1 d .
C18 C 0.5313(3) 1.0733(2) 0.8276(2) 0.0290(6) Uani 1 1 d .
C12 C 0.9394(3) 0.6526(2) 1.1011(2) 0.0241(6) Uani 1 1 d .
C5 C 0.3130(3) 0.5964(2) 0.4627(2) 0.0257(6) Uani 1 1 d .
H5 H 0.2857 0.5276 0.4616 0.031 Uiso 1 1 calc R
C8 C 0.7656(3) 0.7490(2) 0.8638(2) 0.0215(5) Uani 1 1 d .
C1 C 0.4701(3) 0.7795(2) 0.54435(19) 0.0206(5) Uani 1 1 d .
C3 C 0.2797(3) 0.7226(2) 0.3849(2) 0.0254(6) Uani 1 1 d .
H3 H 0.2290 0.7374 0.3318 0.030 Uiso 1 1 calc R
C7 C 0.4971(3) 0.6505(2) 0.62860(19) 0.0221(5) Uani 1 1 d .
H7 H 0.4637 0.5809 0.6241 0.027 Uiso 1 1 calc R
C10 C 0.9406(3) 0.7842(2) 1.0275(2) 0.0232(5) Uani 1 1 d .
H10 H 0.9794 0.8526 1.0311 0.028 Uiso 1 1 calc R
C14 C 0.7645(3) 0.6096(2) 0.9391(2) 0.0235(5) Uani 1 1 d .
H14 H 0.6863 0.5617 0.8834 0.028 Uiso 1 1 calc R
C25 C 0.1487(3) 0.6413(2) 0.8261(2) 0.0319(6) Uani 1 1 d .
H25 H 0.2093 0.6655 0.8926 0.038 Uiso 1 1 calc R
C21 C 0.1896(3) 0.3616(3) 0.5686(2) 0.0434(8) Uani 1 1 d .
H21A H 0.2188 0.4395 0.5904 0.065 Uiso 1 1 calc R
H21B H 0.0753 0.3454 0.5628 0.065 Uiso 1 1 calc R
H21C H 0.2237 0.3199 0.5007 0.065 Uiso 1 1 calc R
C19 C 0.4248(4) 1.1356(3) 0.9076(2) 0.0412(7) Uani 1 1 d .
H19A H 0.3999 1.1990 0.8979 0.062 Uiso 1 1 calc R
H19B H 0.4792 1.1596 0.9786 0.062 Uiso 1 1 calc R
H19C H 0.3274 1.0877 0.8974 0.062 Uiso 1 1 calc R
C22 C 0.3808(3) 0.3990(3) 0.7219(2) 0.0380(7) Uani 1 1 d .
H22 H 0.4266 0.3716 0.7668 0.046 Uiso 1 1 calc R
C15 C 0.6629(3) 0.4019(2) 0.9339(2) 0.0364(7) Uani 1 1 d .
H15A H 0.5616 0.4290 0.9345 0.055 Uiso 1 1 calc R
H15B H 0.6496 0.3340 0.9408 0.055 Uiso 1 1 calc R
H15C H 0.7025 0.3886 0.8679 0.055 Uiso 1 1 calc R
C17 C 1.1073(3) 0.9641(2) 0.6241(2) 0.0349(7) Uani 1 1 d .
H17A H 1.1814 1.0220 0.6804 0.052 Uiso 1 1 calc R
H17B H 1.1069 0.9740 0.5602 0.052 Uiso 1 1 calc R
H17C H 1.1392 0.8934 0.6112 0.052 Uiso 1 1 calc R
C23 C 0.2298(4) 0.8258(3) 0.8389(3) 0.0541(9) Uani 1 1 d .
H23A H 0.2775 0.8391 0.9088 0.081 Uiso 1 1 calc R
H23B H 0.1539 0.8765 0.8452 0.081 Uiso 1 1 calc R
H23C H 0.3119 0.8366 0.7997 0.081 Uiso 1 1 calc R
C20 C 0.2149(4) 0.2211(3) 0.6352(3) 0.0484(8) Uani 1 1 d .
H20A H 0.2802 0.2069 0.6862 0.073 Uiso 1 1 calc R
H20B H 0.2251 0.1678 0.5643 0.073 Uiso 1 1 calc R
H20C H 0.1049 0.2153 0.6466 0.073 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
O7 Zn1 O5 113.90(8) . .
O7 Zn1 O2 96.41(8) . .
O5 Zn1 O2 94.29(8) . .
O7 Zn1 O3 97.99(7) . .
O5 Zn1 O3 93.63(7) . .
O2 Zn1 O3 159.10(7) . .
O7 Zn1 N1 119.50(8) . .
O5 Zn1 N1 126.48(8) . .
O2 Zn1 N1 83.43(8) . .
O3 Zn1 N1 76.32(8) . .
O1 Zn2 O6 103.09(7) 2_676 .
O1 Zn2 O4 102.47(7) 2_676 .
O6 Zn2 O4 109.40(8) . .
O1 Zn2 O2 152.09(7) 2_676 .
O6 Zn2 O2 94.23(8) . .
O4 Zn2 O2 91.95(7) . .
O1 Zn2 O1 74.78(8) 2_676 .
O6 Zn2 O1 121.68(8) . .
O4 Zn2 O1 128.27(7) . .
O2 Zn2 O1 77.52(7) . .
C13 O9 C15 117.1(2) . .
C1 O2 Zn1 134.45(16) . .
C1 O2 Zn2 115.61(15) . .
Zn1 O2 Zn2 108.92(9) . .
C8 O3 Zn1 115.81(16) . .
C16 O4 Zn2 132.31(16) . .
C16 O5 Zn1 130.45(16) . .
C2 O1 Zn2 140.03(16) . 2_676
C2 O1 Zn2 114.74(15) . .
Zn2 O1 Zn2 105.22(8) 2_676 .
C18 O6 Zn2 131.37(17) . .
C18 O7 Zn1 129.99(18) . .
C7 N1 N2 117.0(2) . .
C7 N1 Zn1 131.47(17) . .
N2 N1 Zn1 111.50(15) . .
C22 N3 C20 122.5(3) . .
C22 N3 C21 121.4(2) . .
C20 N3 C21 116.0(2) . .
C8 N2 N1 116.5(2) . .
C10 C11 C12 119.9(2) . .
C1 C6 C5 118.3(2) . .
C1 C6 C7 122.9(2) . .
C5 C6 C7 118.8(2) . .
O9 C13 C14 125.7(2) . .
O9 C13 C12 114.5(2) . .
C14 C13 C12 119.8(2) . .
C5 C4 C3 120.5(2) . .
O5 C16 O4 125.8(2) . .
O5 C16 C17 115.8(2) . .
O4 C16 C17 118.4(2) . .
O1 C2 C3 125.0(2) . .
O1 C2 C1 115.1(2) . .
C3 C2 C1 120.0(2) . .
C10 C9 C14 119.9(2) . .
C10 C9 C8 118.0(2) . .
C14 C9 C8 122.1(2) . .
C25 N4 C24 120.9(2) . .
C25 N4 C23 121.9(3) . .
C24 N4 C23 117.0(2) . .
O6 C18 O7 126.8(2) . .
O6 C18 C19 117.3(2) . .
O7 C18 C19 115.9(2) . .
O8 C12 C11 118.5(2) . .
O8 C12 C13 121.5(2) . .
C11 C12 C13 120.0(2) . .
C4 C5 C6 121.0(2) . .
O3 C8 N2 119.7(2) . .
O3 C8 C9 121.9(2) . .
N2 C8 C9 118.4(2) . .
O2 C1 C6 123.1(2) . .
O2 C1 C2 116.8(2) . .
C6 C1 C2 120.1(2) . .
C2 C3 C4 120.1(2) . .
N1 C7 C6 124.3(2) . .
C11 C10 C9 120.3(2) . .
C13 C14 C9 120.0(2) . .
O11 C25 N4 124.5(3) . .
O10 C22 N3 128.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.9659(19) .
Zn1 O5 1.9676(17) .
Zn1 O2 2.0094(18) .
Zn1 O3 2.0888(17) .
Zn1 N1 2.106(2) .
Zn2 O1 1.9825(17) 2_676
Zn2 O6 2.0085(18) .
Zn2 O4 2.0212(17) .
Zn2 O2 2.0425(17) .
Zn2 O1 2.080(2) .
O9 C13 1.365(3) .
O9 C15 1.425(3) .
O2 C1 1.326(3) .
O3 C8 1.249(3) .
O4 C16 1.261(3) .
O5 C16 1.259(3) .
O1 C2 1.341(3) .
O1 Zn2 1.9825(17) 2_676
O6 C18 1.257(3) .
O11 C25 1.226(3) .
O8 C12 1.355(3) .
O10 C22 1.227(3) .
O7 C18 1.263(3) .
N1 C7 1.289(3) .
N1 N2 1.387(3) .
N3 C22 1.301(4) .
N3 C20 1.444(4) .
N3 C21 1.459(4) .
N2 C8 1.350(3) .
C24 N4 1.447(4) .
C11 C10 1.386(3) .
C11 C12 1.394(3) .
C6 C1 1.409(3) .
C6 C5 1.421(3) .
C6 C7 1.441(3) .
C13 C14 1.382(4) .
C13 C12 1.405(4) .
C4 C5 1.364(4) .
C4 C3 1.408(4) .
C16 C17 1.502(3) .
C2 C3 1.379(4) .
C2 C1 1.415(3) .
C9 C10 1.388(4) .
C9 C14 1.405(3) .
C9 C8 1.475(3) .
N4 C25 1.333(3) .
N4 C23 1.466(4) .
C18 C19 1.506(4) .
