#------------------------------------------------------------------------------
#$Date: 2022-11-07 12:58:22 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/27/1562763.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_1562763
loop_
_publ_author_name
'Li, Na'
'Guo, Hui-Lin'
'Hu, Huai-Ming'
'Song, Juan'
'Xu, Bing'
'Yang, Meng-Lin'
'Dong, Fa-Xin'
'Xue, Gang-Lin'
_publ_section_title
;
 Hydrothermal syntheses, crystal structures and luminescence properties of
 zinc(II) and cadmium(II) coordination polymers based on bifunctional
 3,2′:6′,3′′-terpyridine-4′-carboxylic
 acid
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              416
_journal_page_last               423
_journal_paper_doi               10.1016/j.jssc.2012.10.028
_journal_volume                  198
_journal_year                    2013
_chemical_formula_sum            'C16 H10 Cl N3 O2 Zn'
_chemical_formula_weight         377.09
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/m 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                 101.063(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3766(8)
_cell_length_b                   13.0047(17)
_cell_length_c                   8.5089(12)
_cell_measurement_reflns_used    3524
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      1.96
_cell_volume                     692.49(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3861
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.979
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0039(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1470
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0358
_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)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                1295
_reflns_number_total             1470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-198-416.cif
_cod_data_source_block           nw0776_0m
_cod_depositor_comments
;

2022-11-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 H20 Cl2 N6 O4 Zn2'
_cod_original_formula_weight         754.18
_cod_original_formula_units_Z            1
_cod_original_sg_symbol_H-M      P21/m
_cod_database_code               1562763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
Zn1 Zn 0.22265(7) 0.7500 0.26347(6) 0.02484(19) Uani 1 2 d SU . .
Cl1 Cl 0.45978(17) 0.7500 0.49590(14) 0.0392(3) Uani 1 2 d S . .
N1 N 0.0388(4) 0.61745(16) 0.2704(3) 0.0249(5) Uani 1 1 d . . .
N2 N 0.0394(5) 0.2500 0.2195(4) 0.0237(7) Uani 1 2 d S . .
O1 O 0.3941(4) 0.66744(19) 0.0958(3) 0.0522(7) Uani 1 1 d U . .
C1 C -0.1377(5) 0.6100(2) 0.3337(4) 0.0331(7) Uani 1 1 d . . .
H1 H -0.1916 0.6694 0.3721 0.040 Uiso 1 1 calc R . .
C2 C -0.2425(5) 0.5189(2) 0.3445(4) 0.0335(7) Uani 1 1 d . . .
H2 H -0.3671 0.5177 0.3861 0.040 Uiso 1 1 calc R . .
C3 C -0.1623(5) 0.4295(2) 0.2934(4) 0.0282(7) Uani 1 1 d . . .
H3 H -0.2308 0.3671 0.3014 0.034 Uiso 1 1 calc R . .
C4 C 0.0224(4) 0.43346(19) 0.2296(3) 0.0232(6) Uani 1 1 d . . .
C5 C 0.1147(5) 0.5289(2) 0.2204(4) 0.0261(7) Uani 1 1 d . . .
H5 H 0.2375 0.5324 0.1767 0.031 Uiso 1 1 calc R . .
C6 C 0.1197(4) 0.33870(19) 0.1769(3) 0.0237(6) Uani 1 1 d . . .
C7 C 0.2847(4) 0.3417(2) 0.0904(3) 0.0254(6) Uani 1 1 d . . .
H7 H 0.3379 0.4043 0.0625 0.030 Uiso 1 1 calc R . .
C8 C 0.3679(6) 0.2500 0.0467(5) 0.0233(9) Uani 1 2 d S . .
C9 C 0.5388(7) 0.2500 -0.0527(5) 0.0300(10) Uani 1 2 d S . .
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'
Cl Cl 0.1484 0.1585 '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 Zn1 N1 111.00(12) . 4_575
N1 Zn1 O1 139.48(10) . 4_575
N1 Zn1 O1 88.13(9) 4_575 4_575
N1 Zn1 O1 88.13(9) . .
N1 Zn1 O1 139.48(10) 4_575 .
O1 Zn1 O1 57.51(12) 4_575 .
N1 Zn1 Cl1 105.15(7) . .
N1 Zn1 Cl1 105.15(7) 4_575 .
O1 Zn1 Cl1 103.47(7) 4_575 .
O1 Zn1 Cl1 103.47(7) . .
N1 Zn1 C9 115.49(8) . 3_665
N1 Zn1 C9 115.49(8) 4_575 3_665
O1 Zn1 C9 28.84(6) 4_575 3_665
O1 Zn1 C9 28.84(6) . 3_665
Cl1 Zn1 C9 103.07(10) . 3_665
C1 N1 C5 116.3(2) . .
C1 N1 Zn1 126.09(19) . .
C5 N1 Zn1 117.26(18) . .
C6 N2 C6 118.8(3) 4_565 .
C9 O1 Zn1 90.7(2) 3_665 .
N1 C1 C2 123.1(3) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 119.6(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 119.1(3) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 117.2(2) . .
C5 C4 C6 121.4(2) . .
C3 C4 C6 121.4(2) . .
N1 C5 C4 124.5(3) . .
N1 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
N2 C6 C7 122.2(3) . .
N2 C6 C4 115.4(3) . .
C7 C6 C4 122.4(2) . .
C8 C7 C6 118.9(3) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C7 119.0(4) . 4_565
C7 C8 C9 120.49(18) . .
C7 C8 C9 120.49(18) 4_565 .
O1 C9 O1 120.4(4) 3_665 2_645
O1 C9 C8 119.8(2) 3_665 .
O1 C9 C8 119.8(2) 2_645 .
O1 C9 Zn1 60.5(2) 3_665 3_665
O1 C9 Zn1 60.5(2) 2_645 3_665
C8 C9 Zn1 170.2(3) . 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 2.092(2) .
Zn1 N1 2.092(2) 4_575
Zn1 O1 2.232(2) 4_575
Zn1 O1 2.232(2) .
Zn1 Cl1 2.2473(12) .
Zn1 C9 2.565(4) 3_665
N1 C1 1.342(4) .
N1 C5 1.348(3) .
N2 C6 1.340(3) 4_565
N2 C6 1.340(3) .
O1 C9 1.237(3) 3_665
C1 C2 1.371(4) .
C1 H1 0.9300 .
C2 C3 1.374(4) .
C2 H2 0.9300 .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 C5 1.382(4) .
C4 C6 1.487(4) .
C5 H5 0.9300 .
C6 C7 1.396(4) .
C7 C8 1.385(3) .
C7 H7 0.9300 .
C8 C7 1.385(3) 4_565
C8 C9 1.503(5) .
C9 O1 1.237(3) 3_665
C9 O1 1.237(3) 2_645
C9 Zn1 2.565(4) 3_665
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
N1 Zn1 N1 C1 -25.6(3) 4_575 . . .
O1 Zn1 N1 C1 -138.9(2) 4_575 . . .
O1 Zn1 N1 C1 -169.0(3) . . . .
Cl1 Zn1 N1 C1 87.6(3) . . . .
C9 Zn1 N1 C1 -159.5(2) 3_665 . . .
N1 Zn1 N1 C5 161.05(16) 4_575 . . .
O1 Zn1 N1 C5 47.8(3) 4_575 . . .
O1 Zn1 N1 C5 17.7(2) . . . .
Cl1 Zn1 N1 C5 -85.7(2) . . . .
C9 Zn1 N1 C5 27.1(2) 3_665 . . .
N1 Zn1 O1 C9 162.2(2) . . . 3_665
N1 Zn1 O1 C9 41.3(3) 4_575 . . 3_665
O1 Zn1 O1 C9 4.9(3) 4_575 . . 3_665
Cl1 Zn1 O1 C9 -92.7(2) . . . 3_665
C5 N1 C1 C2 -1.8(5) . . . .
Zn1 N1 C1 C2 -175.2(2) . . . .
N1 C1 C2 C3 2.1(5) . . . .
C1 C2 C3 C4 -0.9(5) . . . .
C2 C3 C4 C5 -0.4(4) . . . .
C2 C3 C4 C6 178.2(3) . . . .
C1 N1 C5 C4 0.4(4) . . . .
Zn1 N1 C5 C4 174.4(2) . . . .
C3 C4 C5 N1 0.7(5) . . . .
C6 C4 C5 N1 -177.9(3) . . . .
C6 N2 C6 C7 -0.3(6) 4_565 . . .
C6 N2 C6 C4 -179.7(2) 4_565 . . .
C5 C4 C6 N2 167.9(3) . . . .
C3 C4 C6 N2 -10.7(4) . . . .
C5 C4 C6 C7 -11.6(4) . . . .
C3 C4 C6 C7 169.9(3) . . . .
N2 C6 C7 C8 0.2(5) . . . .
C4 C6 C7 C8 179.5(3) . . . .
C6 C7 C8 C7 0.0(6) . . . 4_565
C6 C7 C8 C9 177.3(3) . . . .
C7 C8 C9 O1 0.0(6) . . . 3_665
C7 C8 C9 O1 177.3(3) 4_565 . . 3_665
C7 C8 C9 O1 -177.3(3) . . . 2_645
C7 C8 C9 O1 0.0(6) 4_565 . . 2_645
C7 C8 C9 Zn1 -88.6(3) . . . 3_665
C7 C8 C9 Zn1 88.6(3) 4_565 . . 3_665
