#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/42/7214249.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_7214249
loop_
_publ_author_name
'Wu, Jing-Yun'
'Yuan, Pin-Ting'
'Hsiao, Cheng-Chu'
_publ_section_title
;
 Positional isomerism of unsymmetrical semirigid ligands toward the
 construction of discrete and infinite coordination architectures of
 zinc(ii) and cadmium(ii) complexes
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              3128
_journal_paper_doi               10.1039/c3ce42398k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C15 H10 N2 O4'
_chemical_formula_weight         282.25
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   13.5187(7)
_cell_length_b                   7.2436(4)
_cell_length_c                   26.014(3)
_cell_measurement_reflns_used    1037
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.1621
_cell_measurement_theta_min      2.8064
_cell_volume                     2547.4(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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 0.864
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7391
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0779
_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)+(0.0349P)²+4.1647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                1992
_reflns_number_total             2982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42398k2.cif
_cod_data_source_block           HInMe_2_py
_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/current/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 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7214249
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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 0.7114(2) 0.9246(4) 0.64655(12) 0.0227(6) Uani 1 1 d .
C2 C 0.5558(2) 0.7920(4) 0.65362(12) 0.0251(7) Uani 1 1 d .
C3 C 0.5946(2) 0.8255(4) 0.70651(12) 0.0230(7) Uani 1 1 d .
C4 C 0.5530(2) 0.7875(4) 0.75386(12) 0.0237(7) Uani 1 1 d .
H4 H 0.4899 0.7372 0.7565 0.028 Uiso 1 1 calc R
C5 C 0.6091(2) 0.8271(4) 0.79777(12) 0.0258(7) Uani 1 1 d .
C6 C 0.7037(2) 0.9032(5) 0.79334(12) 0.0307(8) Uani 1 1 d .
H6 H 0.7400 0.9288 0.8229 0.037 Uiso 1 1 calc R
C7 C 0.7444(2) 0.9411(4) 0.74525(12) 0.0293(7) Uani 1 1 d .
H7 H 0.8075 0.9911 0.7422 0.035 Uiso 1 1 calc R
C8 C 0.6883(2) 0.9022(4) 0.70234(12) 0.0228(7) Uani 1 1 d .
C9 C 0.5704(2) 0.7861(4) 0.85058(12) 0.0270(7) Uani 1 1 d .
C10 C 0.6259(2) 0.8348(4) 0.56483(11) 0.0239(7) Uani 1 1 d .
H10A H 0.5681 0.7618 0.5561 0.029 Uiso 1 1 calc R
H10B H 0.6839 0.7653 0.5544 0.029 Uiso 1 1 calc R
C11 C 0.6226(2) 1.0128(4) 0.53446(11) 0.0194(6) Uani 1 1 d .
C12 C 0.6497(2) 1.0133(5) 0.48288(12) 0.0291(8) Uani 1 1 d .
H12 H 0.6692 0.9046 0.4668 0.035 Uiso 1 1 calc R
C13 C 0.6473(2) 1.1765(6) 0.45584(13) 0.0384(9) Uani 1 1 d .
H13 H 0.6657 1.1796 0.4214 0.046 Uiso 1 1 calc R
C14 C 0.6173(2) 1.3348(5) 0.48035(14) 0.0351(9) Uani 1 1 d .
H14 H 0.6155 1.4469 0.4629 0.042 Uiso 1 1 calc R
C15 C 0.5899(2) 1.3243(4) 0.53128(13) 0.0301(8) Uani 1 1 d .
H15 H 0.5692 1.4314 0.5478 0.036 Uiso 1 1 calc R
N1 N 0.62876(18) 0.8595(3) 0.62011(9) 0.0217(6) Uani 1 1 d .
N2 N 0.59187(18) 1.1652(3) 0.55827(10) 0.0237(6) Uani 1 1 d .
O1 O 0.78499(15) 0.9853(3) 0.62629(8) 0.0303(5) Uani 1 1 d .
O2 O 0.47907(16) 0.7215(4) 0.64046(9) 0.0377(6) Uani 1 1 d .
O3 O 0.47992(17) 0.7182(4) 0.84946(9) 0.0371(6) Uani 1 1 d .
H3 H 0.4617 0.6954 0.8788 0.056 Uiso 1 1 calc R
O4 O 0.61901(17) 0.8115(3) 0.88942(9) 0.0368(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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 C1 N1 124.6(3)
O1 C1 C8 129.5(3)
N1 C1 C8 105.9(2)
O2 C2 N1 125.1(3)
O2 C2 C3 129.3(3)
N1 C2 C3 105.6(3)
C4 C3 C8 121.4(3)
C4 C3 C2 130.3(3)
C8 C3 C2 108.3(3)
C3 C4 C5 117.8(3)
C3 C4 H4 121.1
C5 C4 H4 121.1
C6 C5 C4 120.6(3)
C6 C5 C9 118.2(3)
C4 C5 C9 121.2(3)
C7 C6 C5 120.9(3)
C7 C6 H6 119.6
C5 C6 H6 119.6
C8 C7 C6 118.0(3)
C8 C7 H7 121.0
C6 C7 H7 121.0
C7 C8 C3 121.4(3)
C7 C8 C1 130.5(3)
C3 C8 C1 108.1(3)
O4 C9 O3 125.0(3)
O4 C9 C5 122.8(3)
O3 C9 C5 112.1(3)
N1 C10 C11 114.4(2)
N1 C10 H10A 108.6
C11 C10 H10A 108.6
N1 C10 H10B 108.6
C11 C10 H10B 108.6
H10A C10 H10B 107.6
N2 C11 C12 121.9(3)
N2 C11 C10 118.2(3)
C12 C11 C10 119.9(3)
C13 C12 C11 119.3(3)
C13 C12 H12 120.4
C11 C12 H12 120.4
C14 C13 C12 119.2(3)
C14 C13 H13 120.4
C12 C13 H13 120.4
C13 C14 C15 118.6(3)
C13 C14 H14 120.7
C15 C14 H14 120.7
N2 C15 C14 122.8(3)
N2 C15 H15 118.6
C14 C15 H15 118.6
C1 N1 C2 112.0(2)
C1 N1 C10 123.5(2)
C2 N1 C10 123.6(3)
C11 N2 C15 118.1(3)
C9 O3 H3 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 O1 1.208(3)
C1 N1 1.395(4)
C1 C8 1.494(4)
C2 O2 1.205(4)
C2 N1 1.405(4)
C2 C3 1.493(4)
C3 C4 1.381(4)
C3 C8 1.387(4)
C4 C5 1.401(4)
C4 H4 0.9300
C5 C6 1.397(4)
C5 C9 1.500(4)
C6 C7 1.394(4)
C6 H6 0.9300
C7 C8 1.379(4)
C7 H7 0.9300
C9 O4 1.219(4)
C9 O3 1.319(4)
C10 N1 1.450(4)
C10 C11 1.513(4)
C10 H10A 0.9700
C10 H10B 0.9700
C11 N2 1.332(4)
C11 C12 1.391(4)
C12 C13 1.376(5)
C12 H12 0.9300
C13 C14 1.373(5)
C13 H13 0.9300
C14 C15 1.378(5)
C14 H14 0.9300
C15 N2 1.350(4)
C15 H15 0.9300
O3 H3 0.8200
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O2 C2 C3 C4 -1.0(6)
N1 C2 C3 C4 179.5(3)
O2 C2 C3 C8 177.1(3)
N1 C2 C3 C8 -2.4(3)
C8 C3 C4 C5 -0.7(4)
C2 C3 C4 C5 177.2(3)
C3 C4 C5 C6 0.2(4)
C3 C4 C5 C9 -178.6(3)
C4 C5 C6 C7 -0.1(5)
C9 C5 C6 C7 178.8(3)
C5 C6 C7 C8 0.4(5)
C6 C7 C8 C3 -0.8(5)
C6 C7 C8 C1 -179.1(3)
C4 C3 C8 C7 1.0(5)
C2 C3 C8 C7 -177.3(3)
C4 C3 C8 C1 179.7(3)
C2 C3 C8 C1 1.4(3)
O1 C1 C8 C7 -1.3(6)
N1 C1 C8 C7 178.7(3)
O1 C1 C8 C3 -179.7(3)
N1 C1 C8 C3 0.2(3)
C6 C5 C9 O4 -2.1(5)
C4 C5 C9 O4 176.7(3)
C6 C5 C9 O3 178.8(3)
C4 C5 C9 O3 -2.3(4)
N1 C10 C11 N2 -20.7(4)
N1 C10 C11 C12 160.4(3)
N2 C11 C12 C13 1.8(4)
C10 C11 C12 C13 -179.4(3)
C11 C12 C13 C14 -0.6(5)
C12 C13 C14 C15 -0.5(5)
C13 C14 C15 N2 0.5(5)
O1 C1 N1 C2 178.1(3)
C8 C1 N1 C2 -1.8(3)
O1 C1 N1 C10 8.1(5)
C8 C1 N1 C10 -171.8(2)
O2 C2 N1 C1 -176.9(3)
C3 C2 N1 C1 2.6(3)
O2 C2 N1 C10 -7.0(5)
C3 C2 N1 C10 172.6(2)
C11 C10 N1 C1 -71.9(4)
C11 C10 N1 C2 119.3(3)
C12 C11 N2 C15 -1.8(4)
C10 C11 N2 C15 179.4(3)
C14 C15 N2 C11 0.7(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 6460470
