#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:51:43 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346696.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_4346696
loop_
_publ_author_name
'Wu, Jing-Yun'
'Chang, Ching-Yun'
'Tsai, Chi-Jou'
'Lee, Jey-Jau'
_publ_section_title
;
 Reversible Single-Crystal to Single-Crystal Transformations of a
 Zn(II)-Salicyaldimine Coordination Polymer Accompanying Changes in
 Coordination Sphere and Network Dimensionality upon Dehydration and
 Rehydration.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10918
_journal_page_last               10924
_journal_paper_doi               10.1021/acs.inorgchem.5b01963
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C14 H12 N2 O4 Zn'
_chemical_formula_weight         337.63
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/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                 111.091(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.1207(3)
_cell_length_b                   12.9053(5)
_cell_length_c                   13.7086(5)
_cell_measurement_reflns_used    2774
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1980
_cell_measurement_theta_min      3.0229
_cell_volume                     1340.42(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7586
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0322
_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)+(0.0272P)²+0.7469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                2632
_reflns_number_total             3146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01963_si_002.cif
_cod_data_source_block           cpd_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4346696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.92317(3) 0.06808(2) 0.162340(19) 0.01112(9) Uani 1 1 d .
O1 O 0.80688(18) 0.10862(13) 0.01197(11) 0.0154(3) Uani 1 1 d .
O2 O 0.12925(19) 0.33921(13) -0.28414(12) 0.0162(3) Uani 1 1 d .
O3 O 0.00021(19) 0.25223(13) -0.18989(12) 0.0171(4) Uani 1 1 d .
O4 O 1.0330(2) -0.05892(12) 0.11974(13) 0.0187(4) Uani 1 1 d .
H101 H 1.0819 -0.0660 0.0770 0.028 Uiso 1 1 d R
H102 H 1.0158 -0.1149 0.1434 0.028 Uiso 1 1 d R
N1 N 0.6764(2) 0.06855(14) 0.17569(14) 0.0121(4) Uani 1 1 d .
N2 N 0.9745(2) -0.01330(15) 0.30613(14) 0.0151(4) Uani 1 1 d .
C1 C 0.5110(3) 0.14255(17) 0.00436(16) 0.0114(4) Uani 1 1 d .
C2 C 0.6483(3) 0.14544(17) -0.03713(16) 0.0121(4) Uani 1 1 d .
C3 C 0.6084(3) 0.19077(18) -0.13729(17) 0.0146(5) Uani 1 1 d .
H3 H 0.6948 0.1925 -0.1670 0.018 Uiso 1 1 calc R
C4 C 0.4449(3) 0.23216(17) -0.19144(17) 0.0141(5) Uani 1 1 d .
H4 H 0.4243 0.2633 -0.2560 0.017 Uiso 1 1 calc R
C5 C 0.3086(3) 0.22849(17) -0.15145(17) 0.0130(5) Uani 1 1 d .
C6 C 0.3441(3) 0.18352(17) -0.05487(17) 0.0130(5) Uani 1 1 d .
H6 H 0.2544 0.1801 -0.0277 0.016 Uiso 1 1 calc R
C7 C 0.5305(3) 0.09908(17) 0.10528(17) 0.0130(5) Uani 1 1 d .
H7 H 0.4286 0.0926 0.1208 0.016 Uiso 1 1 calc R
C8 C 0.1324(3) 0.27585(18) -0.21210(17) 0.0133(5) Uani 1 1 d .
C9 C 0.6706(3) 0.02933(19) 0.27434(17) 0.0170(5) Uani 1 1 d .
H9A H 0.5688 -0.0154 0.2603 0.020 Uiso 1 1 calc R
H9B H 0.6581 0.0869 0.3166 0.020 Uiso 1 1 calc R
C10 C 0.8363(3) -0.03048(18) 0.33411(17) 0.0148(5) Uani 1 1 d .
C11 C 0.8461(3) -0.09681(19) 0.41642(18) 0.0208(5) Uani 1 1 d .
H11 H 0.7476 -0.1083 0.4344 0.025 Uiso 1 1 calc R
C12 C 1.0048(3) -0.1451(2) 0.47072(19) 0.0244(6) Uani 1 1 d .
H12 H 1.0143 -0.1900 0.5256 0.029 Uiso 1 1 calc R
C13 C 1.1487(3) -0.1258(2) 0.44248(18) 0.0240(6) Uani 1 1 d .
H13 H 1.2573 -0.1564 0.4786 0.029 Uiso 1 1 calc R
C14 C 1.1284(3) -0.0603(2) 0.35988(18) 0.0211(5) Uani 1 1 d .
H14 H 1.2250 -0.0481 0.3403 0.025 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 O1 104.31(6) 4_666 .
O2 Zn1 O4 101.14(7) 4_666 .
O1 Zn1 O4 90.46(6) . .
O2 Zn1 N1 133.02(7) 4_666 .
O1 Zn1 N1 88.70(6) . .
O4 Zn1 N1 124.08(7) . .
O2 Zn1 N2 95.58(7) 4_666 .
O1 Zn1 N2 160.09(7) . .
O4 Zn1 N2 84.80(7) . .
N1 Zn1 N2 78.14(7) . .
C2 O1 Zn1 129.51(14) . .
C8 O2 Zn1 117.07(13) . 4_465
Zn1 O4 H101 131.5 . .
Zn1 O4 H102 115.9 . .
H101 O4 H102 112.1 . .
C7 N1 C9 118.11(19) . .
C7 N1 Zn1 126.15(15) . .
C9 N1 Zn1 115.74(13) . .
C10 N2 C14 118.8(2) . .
C10 N2 Zn1 116.31(14) . .
C14 N2 Zn1 124.14(16) . .
C6 C1 C2 119.33(19) . .
C6 C1 C7 116.61(19) . .
C2 C1 C7 124.06(18) . .
O1 C2 C3 119.17(19) . .
O1 C2 C1 123.53(19) . .
C3 C2 C1 117.29(18) . .
C4 C3 C2 121.5(2) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 121.4(2) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C6 C5 C4 117.93(19) . .
C6 C5 C8 122.1(2) . .
C4 C5 C8 119.92(19) . .
C5 C6 C1 122.5(2) . .
C5 C6 H6 118.8 . .
C1 C6 H6 118.8 . .
N1 C7 C1 126.0(2) . .
N1 C7 H7 117.0 . .
C1 C7 H7 117.0 . .
O3 C8 O2 124.29(19) . .
O3 C8 C5 119.7(2) . .
O2 C8 C5 116.06(19) . .
N1 C9 C10 111.11(18) . .
N1 C9 H9A 109.4 . .
C10 C9 H9A 109.4 . .
N1 C9 H9B 109.4 . .
C10 C9 H9B 109.4 . .
H9A C9 H9B 108.0 . .
N2 C10 C11 121.8(2) . .
N2 C10 C9 115.96(19) . .
C11 C10 C9 122.2(2) . .
C12 C11 C10 118.9(2) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C13 C12 C11 119.1(2) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C12 118.6(2) . .
C14 C13 H13 120.7 . .
C12 C13 H13 120.7 . .
N2 C14 C13 122.8(2) . .
N2 C14 H14 118.6 . .
C13 C14 H14 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.9714(15) 4_666
Zn1 O1 2.0034(15) .
Zn1 O4 2.0490(16) .
Zn1 N1 2.0765(18) .
Zn1 N2 2.1380(18) .
O1 C2 1.309(2) .
O2 C8 1.275(3) .
O2 Zn1 1.9714(15) 4_465
O3 C8 1.254(3) .
O4 H101 0.8218 .
O4 H102 0.8245 .
N1 C7 1.291(3) .
N1 C9 1.461(3) .
N2 C10 1.329(3) .
N2 C14 1.345(3) .
C1 C6 1.409(3) .
C1 C2 1.423(3) .
C1 C7 1.448(3) .
C2 C3 1.419(3) .
C3 C4 1.375(3) .
C3 H3 0.9300 .
C4 C5 1.402(3) .
C4 H4 0.9300 .
C5 C6 1.378(3) .
C5 C8 1.502(3) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C9 C10 1.511(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.395(3) .
C11 C12 1.383(3) .
C11 H11 0.9300 .
C12 C13 1.380(4) .
C12 H12 0.9300 .
C13 C14 1.374(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
