#------------------------------------------------------------------------------
#$Date: 2022-08-10 01:26:38 +0300 (Wed, 10 Aug 2022) $
#$Revision: 277175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245279.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_7245279
loop_
_publ_author_name
'Lakshmanan, Venkatesan'
'Lee, Chia-Yi'
'Tseng, Yu-Wen'
'Liu, Yu-Hsiang'
'Lin, Chia-Her'
'Chen, Jhy-Der'
_publ_section_title
;
 Zn(II) and Co(II) coordination polymers based on semi-rigid
 bis-pyridyl-bis-amide and angular dicarboxylate ligands: synthesis,
 structures and properties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00826B
_journal_year                    2022
_chemical_formula_sum            'C24 H17 F6 N2 O6 Zn'
_chemical_formula_weight         608.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-12 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.5197(19)
_cell_angle_beta                 99.721(2)
_cell_angle_gamma                90.059(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0179(3)
_cell_length_b                   11.4272(4)
_cell_length_c                   14.0709(4)
_cell_measurement_reflns_used    6450
_cell_measurement_temperature    196(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.73
_cell_volume                     1216.60(7)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      196(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19597
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         1.534
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       Block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+0.4845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3590
_reflns_number_total             5981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00826b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7245279
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.667
_shelx_estimated_absorpt_t_max   0.810
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.25456(6) 0.03388(4) 0.00285(3) 0.02523(15) Uani 1 1 d . . . . .
F1 F 0.5508(3) -0.3695(2) 0.45509(17) 0.0425(6) Uani 1 1 d . . . . .
F2 F 0.5058(3) -0.5266(2) 0.32407(18) 0.0386(6) Uani 1 1 d . . . . .
F3 F 0.7067(3) -0.5230(2) 0.44659(17) 0.0378(6) Uani 1 1 d . . . . .
F4 F 0.7707(3) -0.1962(2) 0.45113(17) 0.0411(6) Uani 1 1 d . . . . .
F5 F 0.9261(3) -0.3248(2) 0.50484(16) 0.0379(6) Uani 1 1 d . . . . .
F6 F 0.9881(3) -0.25873(19) 0.38587(17) 0.0361(6) Uani 1 1 d . . . . .
O1 O 0.3156(3) -0.0933(3) -0.5575(2) 0.0355(7) Uani 1 1 d . . . . .
O2 O 0.3091(3) -0.0945(2) 0.06789(18) 0.0248(6) Uani 1 1 d . . . . .
O3 O 0.5302(3) -0.1316(2) -0.01044(18) 0.0262(6) Uani 1 1 d . . . . .
O4 O 1.0839(3) -0.8555(2) 0.05259(19) 0.0288(6) Uani 1 1 d . . . . .
O5 O 1.2804(3) -0.8237(3) 0.1907(2) 0.0375(7) Uani 1 1 d . . . . .
N1 N 0.1859(4) -0.0182(3) -0.1498(2) 0.0213(7) Uani 1 1 d . . . . .
N2 N 0.4849(4) -0.0752(3) -0.4067(2) 0.0268(8) Uani 1 1 d . . . . .
H2A H 0.578575 -0.039634 -0.366403 0.032 Uiso 1 1 calc R U . . .
C1 C 0.0447(5) 0.0247(3) -0.1927(3) 0.0246(9) Uani 1 1 d . . . . .
H1A H -0.030983 0.066785 -0.151112 0.030 Uiso 1 1 calc R U . . .
C2 C 0.0072(5) 0.0096(4) -0.2940(3) 0.0278(9) Uani 1 1 d . . . . .
H2B H -0.093090 0.040699 -0.322102 0.033 Uiso 1 1 calc R U . . .
C3 C 0.1159(5) -0.0511(4) -0.3548(3) 0.0293(9) Uani 1 1 d . . . . .
H3A H 0.091632 -0.061769 -0.425316 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2615(5) -0.0966(3) -0.3125(3) 0.0218(8) Uani 1 1 d . . . . .
C5 C 0.2912(5) -0.0787(3) -0.2098(3) 0.0221(8) Uani 1 1 d . . . . .
H5A H 0.389783 -0.110206 -0.180305 0.027 Uiso 1 1 calc R U . . .
C6 C 0.3880(5) -0.1611(4) -0.3753(3) 0.0280(9) Uani 1 1 d . . . . .
H6A H 0.466419 -0.203624 -0.335675 0.034 Uiso 1 1 calc R U . . .
H6B H 0.327228 -0.223271 -0.435688 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4395(5) -0.0473(3) -0.4932(3) 0.0244(9) Uani 1 1 d . . . . .
C8 C 0.4475(5) -0.1434(3) 0.0557(3) 0.0214(8) Uani 1 1 d . . . . .
C9 C 0.5164(4) -0.2179(3) 0.1235(3) 0.0196(8) Uani 1 1 d . . . . .
C10 C 0.4289(5) -0.2320(3) 0.1978(3) 0.0257(9) Uani 1 1 d . . . . .
H10A H 0.320831 -0.198880 0.201932 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4979(5) -0.2935(3) 0.2652(3) 0.0249(9) Uani 1 1 d . . . . .
H11A H 0.435793 -0.303410 0.314506 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6575(4) -0.3413(3) 0.2621(3) 0.0184(8) Uani 1 1 d . . . . .
C13 C 0.7444(5) -0.3278(3) 0.1874(3) 0.0226(8) Uani 1 1 d . . . . .
H13A H 0.853044 -0.360137 0.183639 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6735(4) -0.2677(3) 0.1188(3) 0.0222(8) Uani 1 1 d . . . . .
H14A H 0.733368 -0.260587 0.067767 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7507(4) -0.4000(3) 0.3403(3) 0.0190(8) Uani 1 1 d . . . . .
C16 C 0.6274(5) -0.4544(4) 0.3919(3) 0.0283(9) Uani 1 1 d . . . . .
C17 C 0.8588(5) -0.2949(4) 0.4211(3) 0.0286(9) Uani 1 1 d . . . . .
C18 C 0.8579(4) -0.5059(3) 0.2920(3) 0.0193(8) Uani 1 1 d . . . . .
C19 C 1.0193(5) -0.5232(3) 0.3372(3) 0.0242(9) Uani 1 1 d . . . . .
H19A H 1.068654 -0.468549 0.400439 0.029 Uiso 1 1 calc R U . . .
C20 C 1.1090(5) -0.6196(3) 0.2909(3) 0.0255(9) Uani 1 1 d . . . . .
H20A H 1.219096 -0.631205 0.323131 0.031 Uiso 1 1 calc R U . . .
C21 C 1.0408(5) -0.6997(3) 0.1980(3) 0.0213(8) Uani 1 1 d . . . . .
C22 C 0.8779(5) -0.6834(3) 0.1546(3) 0.0252(9) Uani 1 1 d . . . . .
H22A H 0.828681 -0.737914 0.091343 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7861(5) -0.5898(3) 0.2012(3) 0.0239(9) Uani 1 1 d . . . . .
H23A H 0.672646 -0.582307 0.171364 0.029 Uiso 1 1 calc R U . . .
C24 C 1.1447(5) -0.7989(3) 0.1461(3) 0.0265(9) Uani 1 1 d . . . . .
O6 O 0.9553(8) -0.6719(7) -0.0676(5) 0.061(2) Uani 0.5 1 d . . P A 1
O6' O 0.9245(8) -0.5356(5) -0.0368(5) 0.0483(17) Uani 0.5 1 d . . P B 2
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'
F F 0.0171 0.0103 '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
O4 Zn O2 116.45(10) 1_465 . ?
O4 Zn O3 109.53(11) 1_465 2_655 ?
O2 Zn O3 109.25(10) . 2_655 ?
O4 Zn N1 105.29(12) 1_465 . ?
O2 Zn N1 117.43(11) . . ?
O3 Zn N1 97.06(11) 2_655 . ?
C8 O2 Zn 115.7(2) . . ?
C8 O3 Zn 132.9(2) . 2_655 ?
C24 O4 Zn 106.5(2) . 1_645 ?
C5 N1 C1 118.3(3) . . ?
C5 N1 Zn 121.3(2) . . ?
C1 N1 Zn 119.6(2) . . ?
C7 N2 C6 123.6(3) . . ?
C7 N2 H2A 118.2 . . ?
C6 N2 H2A 118.2 . . ?
N1 C1 C2 122.1(3) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2B 120.3 . . ?
C3 C2 H2B 120.3 . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C6 120.1(3) . . ?
C3 C4 C6 121.9(3) . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
N2 C6 C4 111.3(3) . . ?
N2 C6 H6A 109.4 . . ?
C4 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C4 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 N2 124.8(3) . . ?
O1 C7 C7 122.0(4) . 2_654 ?
N2 C7 C7 113.2(4) . 2_654 ?
O2 C8 O3 123.2(3) . . ?
O2 C8 C9 117.7(3) . . ?
O3 C8 C9 119.1(3) . . ?
C14 C9 C10 118.5(3) . . ?
C14 C9 C8 120.9(3) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 C15 124.2(3) . . ?
C13 C12 C15 117.3(3) . . ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C9 121.0(3) . . ?
C13 C14 H14A 119.5 . . ?
C9 C14 H14A 119.5 . . ?
C12 C15 C17 105.4(3) . . ?
C12 C15 C16 112.3(3) . . ?
C17 C15 C16 108.1(3) . . ?
C12 C15 C18 111.8(3) . . ?
C17 C15 C18 112.8(3) . . ?
C16 C15 C18 106.5(3) . . ?
F2 C16 F3 106.6(3) . . ?
F2 C16 F1 107.2(3) . . ?
F3 C16 F1 106.1(3) . . ?
F2 C16 C15 111.2(3) . . ?
F3 C16 C15 111.7(3) . . ?
F1 C16 C15 113.6(3) . . ?
F6 C17 F4 106.4(3) . . ?
F6 C17 F5 106.6(3) . . ?
F4 C17 F5 106.2(3) . . ?
F6 C17 C15 111.1(3) . . ?
F4 C17 C15 112.5(3) . . ?
F5 C17 C15 113.5(3) . . ?
C19 C18 C23 118.7(3) . . ?
C19 C18 C15 122.7(3) . . ?
C23 C18 C15 118.5(3) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 121.0(3) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C22 C21 C20 118.2(3) . . ?
C22 C21 C24 121.7(3) . . ?
C20 C21 C24 120.1(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C18 120.4(3) . . ?
C22 C23 H23A 119.8 . . ?
C18 C23 H23A 119.8 . . ?
O5 C24 O4 122.8(3) . . ?
O5 C24 C21 121.2(4) . . ?
O4 C24 C21 116.0(3) . . ?
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
Zn O4 1.945(2) 1_465 ?
Zn O2 1.952(2) . ?
Zn O3 2.025(3) 2_655 ?
Zn N1 2.036(3) . ?
F1 C16 1.343(4) . ?
F2 C16 1.333(5) . ?
F3 C16 1.338(4) . ?
F4 C17 1.334(4) . ?
F5 C17 1.346(4) . ?
F6 C17 1.334(4) . ?
O1 C7 1.228(4) . ?
O2 C8 1.259(4) . ?
O3 C8 1.266(4) . ?
O4 C24 1.299(4) . ?
O5 C24 1.236(4) . ?
N1 C5 1.346(4) . ?
N1 C1 1.352(5) . ?
N2 C7 1.337(5) . ?
N2 C6 1.457(5) . ?
N2 H2A 0.8800 . ?
C1 C2 1.366(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.374(5) . ?
C2 H2B 0.9500 . ?
C3 C4 1.390(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.379(5) . ?
C4 C6 1.512(5) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.525(7) 2_654 ?
C8 C9 1.492(5) . ?
C9 C14 1.387(5) . ?
C9 C10 1.399(5) . ?
C10 C11 1.379(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.397(5) . ?
C12 C15 1.537(5) . ?
C13 C14 1.385(5) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C17 1.541(5) . ?
C15 C16 1.546(5) . ?
C15 C18 1.548(5) . ?
C18 C19 1.383(5) . ?
C18 C23 1.391(5) . ?
C19 C20 1.381(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.386(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.382(5) . ?
C21 C24 1.500(5) . ?
C22 C23 1.372(5) . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
O6' O6' 1.515(12) 2_745 ?
