#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/43/7214399.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_7214399
loop_
_publ_author_name
'Ju, Zemin'
'Cao, Dapeng'
'Qin, Ling'
'Zhang, Chuanlei'
'Zhang, Mingdao'
'Shi, Zhiqiang'
'Zheng, Hegen'
_publ_section_title
;
 Syntheses, characterization, and properties of five coordination
 compounds based on the ligand tetrakis(4-pyridyloxymethylene)methane
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3917
_journal_paper_doi               10.1039/c3ce42477d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C35 H36 N4 O12 Zn2'
_chemical_formula_sum            'C35 H36 N4 O12 Zn2'
_chemical_formula_weight         835.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.397(3)
_cell_length_b                   18.642(3)
_cell_length_c                   7.9656(13)
_cell_measurement_reflns_used    4725
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.964
_cell_measurement_theta_min      2.480
_cell_volume                     2434.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12983
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.8041
_exptl_absorpt_correction_T_min  0.7744
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.011(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         4784
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0528
_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)+(0.0862P)²+0.5067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                4442
_reflns_number_total             4784
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42477d2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               7214399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
C1 C 0.3398(3) 0.6997(3) 0.5914(6) 0.0578(12) Uani 1 1 d .
H1 H 0.3546 0.7374 0.6617 0.069 Uiso 1 1 calc R
C2 C 0.4011(3) 0.6629(3) 0.5061(6) 0.0558(12) Uani 1 1 d .
H2 H 0.4554 0.6764 0.5180 0.067 Uiso 1 1 calc R
C3 C 0.3805(3) 0.6066(2) 0.4048(5) 0.0406(9) Uani 1 1 d U
C4 C 0.2990(2) 0.5889(2) 0.3891(6) 0.0419(9) Uani 1 1 d .
H4 H 0.2829 0.5510 0.3211 0.050 Uiso 1 1 calc R
C5 C 0.2432(3) 0.6279(2) 0.4745(6) 0.0475(10) Uani 1 1 d .
H5 H 0.1886 0.6155 0.4617 0.057 Uiso 1 1 calc R
C6 C 0.1764(3) 0.8818(2) 0.4801(5) 0.0456(9) Uani 1 1 d .
H6 H 0.2103 0.8987 0.5650 0.055 Uiso 1 1 calc R
C7 C 0.1546(3) 0.9278(2) 0.3552(5) 0.0508(11) Uani 1 1 d .
H7 H 0.1730 0.9750 0.3566 0.061 Uiso 1 1 calc R
C8 C 0.1047(2) 0.9039(2) 0.2252(5) 0.0374(8) Uani 1 1 d .
C9 C 0.0826(2) 0.8322(2) 0.2257(5) 0.0386(9) Uani 1 1 d .
H9 H 0.0518 0.8132 0.1384 0.046 Uiso 1 1 calc R
C10 C 0.1067(2) 0.7899(2) 0.3562(5) 0.0412(9) Uani 1 1 d .
H10 H 0.0913 0.7419 0.3540 0.049 Uiso 1 1 calc R
C11 C 0.0182(3) 0.9335(2) -0.0034(5) 0.0388(8) Uani 1 1 d .
H11A H -0.0299 0.9190 0.0588 0.047 Uiso 1 1 calc R
H11B H 0.0348 0.8942 -0.0754 0.047 Uiso 1 1 calc R
C12 C 0.0000 1.0000 -0.1078(6) 0.0317(10) Uani 1 2 d S
C13 C 0.4237(2) 0.5152(2) 0.2165(5) 0.0378(8) Uani 1 1 d .
H13A H 0.3776 0.5268 0.1453 0.045 Uiso 1 1 calc R
H13B H 0.4100 0.4733 0.2828 0.045 Uiso 1 1 calc R
C14 C 0.2496(3) 0.7648(3) 0.9740(6) 0.0577(12) Uani 1 1 d U
C15 C 0.2985(3) 0.7949(3) 1.1129(7) 0.0664(15) Uani 1 1 d .
H15A H 0.2781 0.7766 1.2188 0.080 Uiso 1 1 calc R
H15B H 0.2927 0.8467 1.1140 0.080 Uiso 1 1 calc R
C16 C 0.3879(3) 0.7758(3) 1.0958(6) 0.0538(11) Uani 1 1 d .
H16A H 0.4065 0.7885 0.9841 0.065 Uiso 1 1 calc R
H16B H 0.3946 0.7245 1.1095 0.065 Uiso 1 1 calc R
C17 C -0.0601(3) 0.6855(3) 0.7751(6) 0.0511(11) Uani 1 1 d .
H17A H -0.0572 0.6352 0.8051 0.061 Uiso 1 1 calc R
H17B H -0.0868 0.6888 0.6667 0.061 Uiso 1 1 calc R
C18 C 0.0253(3) 0.7140(3) 0.7582(6) 0.0459(10) Uani 1 1 d .
Zn1 Zn 0.17237(2) 0.74542(2) 0.68840(5) 0.03729(15) Uani 1 1 d .
N1 N 0.2607(2) 0.68329(18) 0.5766(5) 0.0423(8) Uani 1 1 d .
N2 N 0.15094(19) 0.81232(17) 0.4871(4) 0.0365(7) Uani 1 1 d .
O1 O 0.2216(2) 0.7027(2) 0.9736(5) 0.0702(7) Uani 1 1 d U
O2 O 0.2356(2) 0.8057(2) 0.8487(5) 0.0702(7) Uani 1 1 d .
O3 O 0.0472(2) 0.77111(18) 0.8207(5) 0.0608(8) Uani 1 1 d .
O4 O 0.07548(18) 0.67795(17) 0.6719(4) 0.0551(8) Uani 1 1 d .
O5 O 0.08261(18) 0.95217(15) 0.1093(4) 0.0447(7) Uani 1 1 d .
O6 O 0.44237(16) 0.57472(16) 0.3246(4) 0.0465(7) Uani 1 1 d U
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
N1 C1 C2 122.9(4) . .
N1 C1 H1 118.6 . .
C2 C1 H1 118.6 . .
C3 C2 C1 119.2(4) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
O6 C3 C2 115.8(4) . .
O6 C3 C4 125.8(4) . .
C2 C3 C4 118.4(4) . .
C5 C4 C3 118.8(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 124.9(4) . .
N1 C5 H5 117.5 . .
C4 C5 H5 117.5 . .
C7 C6 N2 123.2(4) . .
C7 C6 H6 118.4 . .
N2 C6 H6 118.4 . .
C6 C7 C8 119.8(4) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
O5 C8 C9 125.5(4) . .
O5 C8 C7 117.2(3) . .
C9 C8 C7 117.4(4) . .
C10 C9 C8 119.0(4) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
N2 C10 C9 124.8(4) . .
N2 C10 H10 117.6 . .
C9 C10 H10 117.6 . .
O5 C11 C12 106.8(3) . .
O5 C11 H11A 110.4 . .
C12 C11 H11A 110.4 . .
O5 C11 H11B 110.4 . .
C12 C11 H11B 110.4 . .
H11A C11 H11B 108.6 . .
C11 C12 C11 113.8(4) . 2_575
C11 C12 C13 108.3(2) . 4_465
C11 C12 C13 107.3(2) 2_575 4_465
C11 C12 C13 107.3(2) . 3
C11 C12 C13 108.3(2) 2_575 3
C13 C12 C13 111.9(4) 4_465 3
O6 C13 C12 107.8(3) . 3_545
O6 C13 H13A 110.2 . .
C12 C13 H13A 110.2 3_545 .
O6 C13 H13B 110.2 . .
C12 C13 H13B 110.2 3_545 .
H13A C13 H13B 108.5 . .
O1 C14 O2 119.2(4) . .
O1 C14 C15 123.6(5) . .
O2 C14 C15 117.2(5) . .
C14 C15 C16 111.7(4) . .
C14 C15 H15A 109.3 . .
C16 C15 H15A 109.3 . .
C14 C15 H15B 109.3 . .
C16 C15 H15B 109.3 . .
H15A C15 H15B 107.9 . .
C15 C16 C17 111.8(4) . 4_567
C15 C16 H16A 109.3 . .
C17 C16 H16A 109.3 4_567 .
C15 C16 H16B 109.3 . .
C17 C16 H16B 109.3 4_567 .
H16A C16 H16B 107.9 . .
C18 C17 C16 114.6(4) . 4_467
C18 C17 H17A 108.6 . .
C16 C17 H17A 108.6 4_467 .
C18 C17 H17B 108.6 . .
C16 C17 H17B 108.6 4_467 .
H17A C17 H17B 107.6 . .
O3 C18 O4 119.3(4) . .
O3 C18 C17 122.9(4) . .
O4 C18 C17 117.8(4) . .
O2 Zn1 O4 142.97(15) . .
O2 Zn1 N1 103.24(16) . .
O4 Zn1 N1 100.02(13) . .
O2 Zn1 N2 104.22(15) . .
O4 Zn1 N2 101.01(13) . .
N1 Zn1 N2 97.11(13) . .
C1 N1 C5 115.8(4) . .
C1 N1 Zn1 121.0(3) . .
C5 N1 Zn1 123.0(3) . .
C10 N2 C6 115.6(3) . .
C10 N2 Zn1 120.7(3) . .
C6 N2 Zn1 123.7(3) . .
C14 O2 Zn1 104.9(3) . .
C18 O4 Zn1 98.3(3) . .
C8 O5 C11 118.0(3) . .
C3 O6 C13 117.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.339(6) .
C1 C2 1.394(6) .
C1 H1 0.9300 .
C2 C3 1.367(6) .
C2 H2 0.9300 .
C3 O6 1.338(5) .
C3 C4 1.380(6) .
C4 C5 1.353(6) .
C4 H4 0.9300 .
C5 N1 1.345(5) .
C5 H5 0.9300 .
C6 C7 1.361(6) .
C6 N2 1.363(5) .
C6 H6 0.9300 .
C7 C8 1.393(6) .
C7 H7 0.9300 .
C8 O5 1.339(5) .
C8 C9 1.385(5) .
C9 C10 1.363(5) .
C9 H9 0.9300 .
C10 N2 1.337(5) .
C10 H10 0.9300 .
C11 O5 1.429(5) .
C11 C12 1.522(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C11 1.522(5) 2_575
C12 C13 1.547(5) 4_465
C12 C13 1.547(5) 3
C13 O6 1.437(5) .
C13 C12 1.547(5) 3_545
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 O1 1.245(6) .
C14 O2 1.277(6) .
C14 C15 1.477(7) .
C15 C16 1.515(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.517(6) 4_567
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.503(6) .
C17 C16 1.517(6) 4_467
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O3 1.229(6) .
C18 O4 1.266(5) .
Zn1 O2 1.993(4) .
Zn1 O4 2.030(3) .
Zn1 N1 2.057(3) .
Zn1 N2 2.062(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.031 381 79 ' '
2 0.500 0.000 -0.068 381 79 ' '
