#------------------------------------------------------------------------------
#$Date: 2021-03-25 12:29:10 +0200 (Thu, 25 Mar 2021) $
#$Revision: 263323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561271.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_1561271
loop_
_publ_author_name
'Yuan, Fei'
'Yuan, Chun-Mei'
'Hu, Huai-Ming'
'Wang, Ting-Ting'
'Zhou, Chun-Sheng'
_publ_section_title
;
 Structural diversity of a series of terpyridyl carboxylate coordination
 polymers: Luminescent sensor and magnetic properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              588
_journal_page_last               601
_journal_paper_doi               10.1016/j.jssc.2017.11.023
_journal_volume                  258
_journal_year                    2018
_chemical_formula_sum            'C16 H13 N3 O3'
_chemical_formula_weight         295.29
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.086(3)
_cell_length_b                   10.706(2)
_cell_length_c                   19.480(4)
_cell_measurement_reflns_used    1300
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.61
_cell_volume                     2729.1(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12773
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2421
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0538
_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)+(0.0674P)²+0.4420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                1621
_reflns_number_total             2421
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2018-258-588.cif
_cod_data_source_block           nw1825
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the built-in table derived from
the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               1561271
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.09536(18) 0.42877(19) 0.62754(11) 0.0480(6) Uani 1 1 d . . .
N2 N 0.12525(15) 0.88918(17) 0.58608(9) 0.0330(5) Uani 1 1 d . . .
N3 N 0.14810(16) 1.18154(19) 0.38757(10) 0.0387(5) Uani 1 1 d . . .
O1 O 0.15386(15) 1.02974(16) 0.83005(8) 0.0504(5) Uani 1 1 d . . .
O2 O 0.14375(16) 1.20750(15) 0.77123(8) 0.0512(5) Uani 1 1 d . . .
H2A H 0.1447 1.2385 0.8097 0.077 Uiso 1 1 calc R . .
C1 C 0.1042(2) 0.4843(2) 0.68836(13) 0.0450(7) Uani 1 1 d . . .
H1 H 0.1056 0.4337 0.7271 0.054 Uiso 1 1 calc R . .
C2 C 0.11130(19) 0.6116(2) 0.69794(13) 0.0394(6) Uani 1 1 d . . .
H2 H 0.1172 0.6446 0.7419 0.047 Uiso 1 1 calc R . .
C3 C 0.10955(18) 0.6901(2) 0.64106(11) 0.0317(6) Uani 1 1 d . . .
C4 C 0.0997(2) 0.6336(2) 0.57744(12) 0.0420(7) Uani 1 1 d . . .
H4 H 0.0976 0.6818 0.5378 0.050 Uiso 1 1 calc R . .
C5 C 0.0931(2) 0.5055(2) 0.57342(14) 0.0490(7) Uani 1 1 d . . .
H5 H 0.0866 0.4698 0.5301 0.059 Uiso 1 1 calc R . .
C6 C 0.12018(17) 0.8280(2) 0.64610(11) 0.0308(6) Uani 1 1 d . . .
C7 C 0.12539(18) 0.8906(2) 0.70849(12) 0.0348(6) Uani 1 1 d . . .
H7 H 0.1228 0.8463 0.7495 0.042 Uiso 1 1 calc R . .
C8 C 0.13443(18) 1.0192(2) 0.70919(11) 0.0324(6) Uani 1 1 d . . .
C9 C 0.13670(18) 1.0826(2) 0.64708(11) 0.0331(6) Uani 1 1 d . . .
H9 H 0.1403 1.1693 0.6460 0.040 Uiso 1 1 calc R . .
C10 C 0.13348(18) 1.0140(2) 0.58642(11) 0.0308(6) Uani 1 1 d . . .
C11 C 0.1607(2) 1.2501(2) 0.44393(12) 0.0440(7) Uani 1 1 d . . .
H11 H 0.1723 1.3353 0.4391 0.053 Uiso 1 1 calc R . .
C12 C 0.1574(2) 1.2008(2) 0.50886(12) 0.0429(7) Uani 1 1 d . . .
H12 H 0.1671 1.2520 0.5469 0.052 Uiso 1 1 calc R . .
C13 C 0.13949(18) 1.0736(2) 0.51750(11) 0.0315(6) Uani 1 1 d . . .
C14 C 0.12699(19) 1.0026(2) 0.45848(11) 0.0372(6) Uani 1 1 d . . .
H14 H 0.1155 0.9170 0.4616 0.045 Uiso 1 1 calc R . .
C15 C 0.1317(2) 1.0594(2) 0.39551(12) 0.0420(7) Uani 1 1 d . . .
H15 H 0.1231 1.0105 0.3565 0.050 Uiso 1 1 calc R . .
C16 C 0.14445(19) 1.0874(2) 0.77632(12) 0.0354(6) Uani 1 1 d . . .
O3 O 0.4050(2) 0.2270(2) 0.38035(15) 0.0890(8) Uani 1 1 d D . .
H3A H 0.375(3) 0.159(3) 0.370(2) 0.107 Uiso 1 1 d D . .
H3B H 0.4672(17) 0.202(3) 0.379(2) 0.107 Uiso 1 1 d 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 N1 C5 115.5(2) . .
C10 N2 C6 119.10(19) . .
C11 N3 C15 117.7(2) . .
C16 O2 H2A 109.5 . .
N1 C1 C2 124.6(2) . .
N1 C1 H1 117.7 . .
C2 C1 H1 117.7 . .
C1 C2 C3 119.2(2) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C4 C3 C2 116.8(2) . .
C4 C3 C6 120.1(2) . .
C2 C3 C6 123.1(2) . .
C5 C4 C3 119.5(2) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 124.5(2) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
N2 C6 C7 121.6(2) . .
N2 C6 C3 115.6(2) . .
C7 C6 C3 122.8(2) . .
C8 C7 C6 119.6(2) . .
C8 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C7 C8 C9 118.7(2) . .
C7 C8 C16 120.0(2) . .
C9 C8 C16 121.3(2) . .
C8 C9 C10 118.8(2) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
N2 C10 C9 122.2(2) . .
N2 C10 C13 115.3(2) . .
C9 C10 C13 122.6(2) . .
N3 C11 C12 123.0(2) . .
N3 C11 H11 118.5 . .
C12 C11 H11 118.5 . .
C11 C12 C13 119.6(2) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 117.1(2) . .
C14 C13 C10 120.4(2) . .
C12 C13 C10 122.5(2) . .
C15 C14 C13 119.5(2) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
N3 C15 C14 123.1(2) . .
N3 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
O1 C16 O2 124.8(2) . .
O1 C16 C8 120.6(2) . .
O2 C16 C8 114.6(2) . .
H3A O3 H3B 99(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.331(3) .
N1 C5 1.337(3) .
N2 C10 1.341(3) .
N2 C6 1.342(3) .
N3 C11 1.331(3) .
N3 C15 1.334(3) .
O1 C16 1.221(3) .
O2 C16 1.290(3) .
O2 H2A 0.8200 .
C1 C2 1.378(3) .
C1 H1 0.9300 .
C2 C3 1.391(3) .
C2 H2 0.9300 .
C3 C4 1.385(3) .
C3 C6 1.486(3) .
C4 C5 1.377(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.390(3) .
C7 C8 1.382(3) .
C7 H7 0.9300 .
C8 C9 1.387(3) .
C8 C16 1.503(3) .
C9 C10 1.392(3) .
C9 H9 0.9300 .
C10 C13 1.489(3) .
C11 C12 1.371(3) .
C11 H11 0.9300 .
C12 C13 1.392(3) .
C12 H12 0.9300 .
C13 C14 1.388(3) .
C14 C15 1.371(3) .
C14 H14 0.9300 .
C15 H15 0.9300 .
O3 H3A 0.852(19) .
O3 H3B 0.857(19) .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 -0.4(4) . . . .
N1 C1 C2 C3 -0.1(4) . . . .
C1 C2 C3 C4 0.5(4) . . . .
C1 C2 C3 C6 -177.9(2) . . . .
C2 C3 C4 C5 -0.5(4) . . . .
C6 C3 C4 C5 178.0(2) . . . .
C1 N1 C5 C4 0.4(4) . . . .
C3 C4 C5 N1 0.1(4) . . . .
C10 N2 C6 C7 -1.3(3) . . . .
C10 N2 C6 C3 179.1(2) . . . .
C4 C3 C6 N2 -3.7(3) . . . .
C2 C3 C6 N2 174.8(2) . . . .
C4 C3 C6 C7 176.8(2) . . . .
C2 C3 C6 C7 -4.8(4) . . . .
N2 C6 C7 C8 1.0(4) . . . .
C3 C6 C7 C8 -179.5(2) . . . .
C6 C7 C8 C9 0.8(3) . . . .
C6 C7 C8 C16 -177.5(2) . . . .
C7 C8 C9 C10 -2.3(3) . . . .
C16 C8 C9 C10 176.0(2) . . . .
C6 N2 C10 C9 -0.2(3) . . . .
C6 N2 C10 C13 179.5(2) . . . .
C8 C9 C10 N2 2.0(3) . . . .
C8 C9 C10 C13 -177.6(2) . . . .
C15 N3 C11 C12 -0.1(4) . . . .
N3 C11 C12 C13 -0.4(4) . . . .
C11 C12 C13 C14 0.8(4) . . . .
C11 C12 C13 C10 -179.1(2) . . . .
N2 C10 C13 C14 6.0(3) . . . .
C9 C10 C13 C14 -174.3(2) . . . .
N2 C10 C13 C12 -174.1(2) . . . .
C9 C10 C13 C12 5.6(4) . . . .
C12 C13 C14 C15 -0.6(4) . . . .
C10 C13 C14 C15 179.3(2) . . . .
C11 N3 C15 C14 0.3(4) . . . .
C13 C14 C15 N3 0.1(4) . . . .
C7 C8 C16 O1 6.6(4) . . . .
C9 C8 C16 O1 -171.7(2) . . . .
C7 C8 C16 O2 -174.5(2) . . . .
C9 C8 C16 O2 7.2(3) . . . .
