#------------------------------------------------------------------------------
#$Date: 2019-12-26 22:01:39 +0200 (Thu, 26 Dec 2019) $
#$Revision: 246135 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/18/2311846.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2311846
loop_
_publ_author_name
'Homzová, Katarína'
'Györyová, Katarína'
'Koman, Marián'
'Melník, Milan'
'Juhászová, Žofia'
_publ_section_title
;
 Synthesis, crystal structure, and spectroscopic and thermal properties of
 the polymeric compound
 catena-poly[[bis(2,4-dichlorobenzoato)zinc(II)]-μ-isonicotinamide].
;
_journal_coeditor_code           CU3087
_journal_issue                   'Pt 9'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              814
_journal_page_last               819
_journal_paper_doi               10.1107/S2053229615014862
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C7 H3 Cl2 O2)2 (C6 H6 N2 O)]'
_chemical_formula_moiety         'C20 H12 Cl4 N2 O5 Zn'
_chemical_formula_sum            'C20 H12 Cl4 N2 O5 Zn'
_chemical_formula_weight         567.49
_chemical_name_systematic
catena-Poly[[bis(2,4-dichlorobenzoato-κO)zinc(II)]-μ-isonicotinamide-κ²N¹:O]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 93.613(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1540(13)
_cell_length_b                   7.9390(4)
_cell_length_c                   13.9360(10)
_cell_measurement_reflns_used    17777
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.313
_cell_volume                     2114.9(2)
_computing_cell_refinement
;
DIRAX/LSQ (Duisenberg & Schreurs, 2000)
;
_computing_data_collection
;
COLLECT (Bruker, 2004)
;
_computing_data_reduction
;
EvalCCD (Duisenberg & Schreurs 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla et al.,  2012)
;
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17777
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.131
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.704
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       brick
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0298P)²+2.6763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3932
_reflns_number_total             4748
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cu3087sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2311846
_publcif_datablock.id            {ec90d409-22b6-49d5-8931-f8369f668d75}
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.25264(2) 0.40985(3) 0.40528(2) 0.01495(7) Uani 1 1 d . .
Cl1 Cl 0.56541(3) -0.36051(7) 0.39290(4) 0.02864(13) Uani 1 1 d . .
Cl2 Cl 0.47759(3) 0.27108(6) 0.35049(4) 0.02272(12) Uani 1 1 d . .
Cl3 Cl -0.16163(3) 0.05905(7) 0.46020(5) 0.02992(13) Uani 1 1 d . .
Cl4 Cl 0.03903(3) 0.05942(9) 0.21366(4) 0.03642(15) Uani 1 1 d . .
O1 O 0.32525(8) 0.26272(19) 0.36392(11) 0.0241(3) Uani 1 1 d . .
O2 O 0.29229(8) 0.1122(2) 0.48747(12) 0.0268(4) Uani 1 1 d . .
O3 O 0.15535(8) 0.38121(19) 0.43523(11) 0.0229(3) Uani 1 1 d . .
O4 O 0.15737(8) 0.2472(2) 0.29728(11) 0.0264(3) Uani 1 1 d . .
O5 O 0.28437(7) 0.97410(18) 0.03015(10) 0.0180(3) Uani 1 1 d . .
N1 N 0.25858(9) 0.6046(2) 0.31119(12) 0.0165(3) Uani 1 1 d . .
N2 N 0.24264(11) 1.1614(2) 0.13473(15) 0.0247(4) Uani 1 1 d . .
C1 C 0.26349(10) 1.0108(3) 0.11113(14) 0.0170(4) Uani 1 1 d . .
C2 C 0.26303(10) 0.8732(2) 0.18463(14) 0.0166(4) Uani 1 1 d . .
C3 C 0.21622(12) 0.8728(3) 0.25643(16) 0.0231(5) Uani 1 1 d . .
H3 H 0.1860 0.9631 0.2635 0.030 Uiso 1 1 calc R U
C4 C 0.21527(11) 0.7362(3) 0.31707(16) 0.0232(5) Uani 1 1 d . .
H4 H 0.1831 0.7351 0.3643 0.030 Uiso 1 1 calc R U
C5 C 0.30463(11) 0.6066(3) 0.24265(15) 0.0212(4) Uani 1 1 d . .
H5 H 0.3353 0.5165 0.2385 0.028 Uiso 1 1 calc R U
C6 C 0.30809(11) 0.7375(3) 0.17821(15) 0.0218(4) Uani 1 1 d . .
H6 H 0.3403 0.7349 0.1310 0.028 Uiso 1 1 calc R U
C11 C 0.33190(11) 0.1392(3) 0.42233(15) 0.0190(4) Uani 1 1 d . .
C12 C 0.39099(10) 0.0187(2) 0.40899(14) 0.0161(4) Uani 1 1 d . .
C13 C 0.38107(11) -0.1500(3) 0.43268(15) 0.0194(4) Uani 1 1 d . .
H13 H 0.3380 -0.1831 0.4537 0.025 Uiso 1 1 calc R U
C14 C 0.43302(11) -0.2697(3) 0.42591(15) 0.0202(4) Uani 1 1 d . .
H14 H 0.4250 -0.3819 0.4408 0.026 Uiso 1 1 calc R U
C15 C 0.49713(11) -0.2180(3) 0.39640(15) 0.0189(4) Uani 1 1 d . .
C16 C 0.50947(11) -0.0523(3) 0.37248(15) 0.0184(4) Uani 1 1 d . .
H16 H 0.5531 -0.0198 0.3532 0.024 Uiso 1 1 calc R U
C17 C 0.45622(11) 0.0649(2) 0.37758(14) 0.0162(4) Uani 1 1 d . .
C21 C 0.12706(10) 0.2869(2) 0.36965(15) 0.0169(4) Uani 1 1 d . .
C22 C 0.05454(10) 0.2264(2) 0.38706(15) 0.0166(4) Uani 1 1 d . .
C23 C 0.02638(11) 0.2735(3) 0.47245(16) 0.0229(5) Uani 1 1 d . .
H23 H 0.0532 0.3397 0.5158 0.030 Uiso 1 1 calc R U
C24 C -0.03976(12) 0.2258(3) 0.49553(17) 0.0271(5) Uani 1 1 d . .
H24 H -0.0575 0.2604 0.5529 0.035 Uiso 1 1 calc R U
C25 C -0.07901(11) 0.1258(3) 0.43187(17) 0.0227(4) Uani 1 1 d . .
C26 C -0.05368(11) 0.0746(3) 0.34601(16) 0.0229(4) Uani 1 1 d . .
H26 H -0.0805 0.0069 0.3036 0.030 Uiso 1 1 calc R U
C27 C 0.01265(11) 0.1263(3) 0.32444(15) 0.0196(4) Uani 1 1 d . .
H1 H 0.2449(14) 1.241(4) 0.096(2) 0.031(7) Uiso 1 1 d . .
H2 H 0.2281(14) 1.185(4) 0.191(2) 0.034(7) Uiso 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
O1 Zn1 O3 135.20(7) . . yes
O1 Zn1 O5 110.38(6) . 4_576 yes
O3 Zn1 O5 96.20(6) . 4_576 yes
O1 Zn1 N1 101.34(7) . . yes
O3 Zn1 N1 108.64(7) . . yes
O5 Zn1 N1 100.48(6) 4_576 . yes
C11 O1 Zn1 108.62(13) . . ?
C21 O3 Zn1 106.49(13) . . ?
C1 O5 Zn1 124.81(13) . 4_575 ?
C5 N1 C4 118.17(18) . . ?
C5 N1 Zn1 122.29(14) . . ?
C4 N1 Zn1 119.54(14) . . ?
C1 N2 H1 120.3(19) . . ?
C1 N2 H2 122.8(18) . . ?
H1 N2 H2 117(3) . . ?
O5 C1 N2 123.88(19) . . ?
O5 C1 C2 117.47(17) . . ?
N2 C1 C2 118.65(18) . . ?
C3 C2 C6 118.63(19) . . ?
C3 C2 C1 121.81(18) . . ?
C6 C2 C1 119.48(18) . . ?
C4 C3 C2 118.64(19) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
N1 C4 C3 123.03(19) . . ?
N1 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
N1 C5 C6 122.30(19) . . ?
N1 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C2 119.21(19) . . ?
C5 C6 H6 120.4 . . ?
C2 C6 H6 120.4 . . ?
O2 C11 O1 124.0(2) . . ?
O2 C11 C12 118.83(19) . . ?
O1 C11 C12 117.14(18) . . ?
C13 C12 C17 117.63(18) . . ?
C13 C12 C11 117.83(18) . . ?
C17 C12 C11 124.51(18) . . ?
C14 C13 C12 122.27(19) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C13 118.23(19) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 121.56(19) . . ?
C14 C15 Cl1 120.10(16) . . ?
C16 C15 Cl1 118.31(16) . . ?
C15 C16 C17 119.32(19) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C12 120.96(18) . . ?
C16 C17 Cl2 115.98(15) . . ?
C12 C17 Cl2 122.93(15) . . ?
O4 C21 O3 122.29(19) . . ?
O4 C21 C22 122.43(19) . . ?
O3 C21 C22 115.27(18) . . ?
C23 C22 C27 116.74(19) . . ?
C23 C22 C21 117.71(18) . . ?
C27 C22 C21 125.55(19) . . ?
C24 C23 C22 122.6(2) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 121.4(2) . . ?
C24 C25 Cl3 119.81(18) . . ?
C26 C25 Cl3 118.81(17) . . ?
C25 C26 C27 118.5(2) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C22 122.1(2) . . ?
C26 C27 Cl4 115.11(16) . . ?
C22 C27 Cl4 122.77(16) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9317(15) . yes
Zn1 O3 1.9486(15) . yes
Zn1 O5 2.0280(14) 4_576 yes
Zn1 N1 2.0349(17) . yes
Cl1 C15 1.732(2) . yes
Cl2 C17 1.7344(19) . yes
Cl3 C25 1.738(2) . yes
Cl4 C27 1.737(2) . yes
O1 C11 1.276(3) . ?
O2 C11 1.238(3) . ?
O3 C21 1.276(3) . ?
O4 C21 1.236(3) . ?
O5 C1 1.255(2) . ?
O5 Zn1 2.0281(14) 4_575 ?
N1 C5 1.340(3) . ?
N1 C4 1.340(3) . ?
N2 C1 1.309(3) . ?
N2 H1 0.83(3) . ?
N2 H2 0.88(3) . ?
C1 C2 1.498(3) . ?
C2 C3 1.385(3) . ?
C2 C6 1.387(3) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.378(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C11 C12 1.502(3) . ?
C12 C13 1.395(3) . ?
C12 C17 1.399(3) . ?
C13 C14 1.383(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.382(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.381(3) . ?
C16 C17 1.386(3) . ?
C16 H16 0.9300 . ?
C21 C22 1.504(3) . ?
C22 C23 1.388(3) . ?
C22 C27 1.396(3) . ?
C23 C24 1.379(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(3) . ?
C26 C27 1.386(3) . ?
C26 H26 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O4 0.88(3) 2.12(3) 2.954(2) 159(2) 1_565
N2 H1 O2 0.83(3) 2.16(3) 2.931(3) 155(3) 4_575
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{f2cd8ec5-b596-479d-8a8f-b09cfabf2af2} '_publcif_info_datablock.publ_exptl'
{ec90d409-22b6-49d5-8931-f8369f668d75} '_geom_bond_atom_site_label_1'
{ec90d409-22b6-49d5-8931-f8369f668d75} '_geom_hbond_atom_site_label_D'
loop_
_publcif_info_cif.paper_type
CE
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{f2cd8ec5-b596-479d-8a8f-b09cfabf2af2} ? ? ?
{ec90d409-22b6-49d5-8931-f8369f668d75} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
