#------------------------------------------------------------------------------
#$Date: 2022-08-10 01:26:38 +0300 (Wed, 10 Aug 2022) $
#$Revision: 277175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/52/7245283.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_7245283
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 H15 Co F6 N2 O5'
_chemical_formula_weight         584.31
_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-2017/1
_audit_update_record
;
2022-06-12 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                106.6990(12)
_cell_angle_beta                 99.4523(12)
_cell_angle_gamma                90.4589(8)
_cell_formula_units_Z            2
_cell_length_a                   7.8859(2)
_cell_length_b                   11.7193(2)
_cell_length_c                   13.9414(3)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    191(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.62
_cell_volume                     1215.25(5)
_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-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0214
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.549
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       plate
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0277
_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)+(0.0271P)²+0.5807P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4136
_reflns_number_total             4773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00826b2.cif
_cod_data_source_block           5
_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_original_cell_volume        1215.26(5)
_cod_database_code               7245283
_shelx_shelxl_version_number     2017/1
_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   0.797
_shelx_estimated_absorpt_t_max   0.925
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
Co Co 0.24308(3) 0.47283(2) -0.00513(2) 0.02569(8) Uani 1 1 d . . . . .
F1 F 0.48996(14) -0.22768(9) -0.38162(9) 0.0403(3) Uani 1 1 d . . . . .
F2 F 0.55726(16) -0.16266(10) -0.50045(8) 0.0413(3) Uani 1 1 d . . . . .
F3 F 0.70832(16) -0.29206(9) -0.44969(9) 0.0457(3) Uani 1 1 d . . . . .
F4 F 0.78522(15) 0.02957(10) -0.43850(9) 0.0399(3) Uani 1 1 d . . . . .
F5 F 0.93711(16) -0.12312(11) -0.45328(9) 0.0463(3) Uani 1 1 d . . . . .
F6 F 0.99022(14) 0.02598(10) -0.31823(9) 0.0408(3) Uani 1 1 d . . . . .
O1 O 0.18234(16) 0.59543(13) 0.55986(10) 0.0376(3) Uani 1 1 d . . . . .
O2 O 0.22681(16) 0.33428(11) -0.17575(10) 0.0343(3) Uani 1 1 d . . . . .
O3 O 0.43105(16) 0.36611(11) -0.04110(9) 0.0296(3) Uani 1 1 d . . . . .
O4 O 0.96703(16) -0.37294(12) 0.00622(10) 0.0316(3) Uani 1 1 d . . . . .
O5 O 1.18680(15) -0.40461(11) -0.07624(9) 0.0281(3) Uani 1 1 d . . . . .
N1 N 0.31078(18) 0.52818(12) 0.15102(11) 0.0227(3) Uani 1 1 d . . . . .
N2 N 0.00699(18) 0.57909(14) 0.40923(11) 0.0284(3) Uani 1 1 d . . . . .
H2A H -0.089111 0.544551 0.369385 0.034 Uiso 1 1 calc R U . . .
C1 C 0.2048(2) 0.58780(14) 0.21201(13) 0.0223(4) Uani 1 1 d . . . . .
H1A H 0.106084 0.619521 0.182309 0.027 Uiso 1 1 calc R U . . .
C2 C 0.2326(2) 0.60499(15) 0.31552(13) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.3786(2) 0.55917(16) 0.35816(14) 0.0288(4) Uani 1 1 d . . . . .
H3A H 0.402148 0.569341 0.429258 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4889(2) 0.49895(17) 0.29654(14) 0.0303(4) Uani 1 1 d . . . . .
H4A H 0.589168 0.467359 0.324671 0.036 Uiso 1 1 calc R U . . .
C5 C 0.4519(2) 0.48511(15) 0.19356(14) 0.0256(4) Uani 1 1 d . . . . .
H5A H 0.528416 0.443859 0.151330 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1031(2) 0.66581(16) 0.37868(14) 0.0287(4) Uani 1 1 d . . . . .
H6A H 0.163436 0.727077 0.439954 0.034 Uiso 1 1 calc R U . . .
H6B H 0.022343 0.706290 0.338795 0.034 Uiso 1 1 calc R U . . .
C7 C 0.0579(2) 0.54973(16) 0.49471(14) 0.0262(4) Uani 1 1 d . . . . .
C8 C 0.3645(2) 0.30732(15) -0.13267(14) 0.0253(4) Uani 1 1 d . . . . .
C9 C 0.4596(2) 0.20457(14) -0.18562(13) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.3887(2) 0.13077(16) -0.28059(14) 0.0275(4) Uani 1 1 d . . . . .
H10A H 0.280009 0.146895 -0.313288 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4734(2) 0.03365(15) -0.32900(13) 0.0259(4) Uani 1 1 d . . . . .
H11A H 0.421613 -0.016891 -0.393875 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6340(2) 0.00973(14) -0.28309(13) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.7074(2) 0.08593(15) -0.18857(14) 0.0257(4) Uani 1 1 d . . . . .
H13A H 0.818595 0.072327 -0.157144 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6202(2) 0.18128(15) -0.13986(14) 0.0263(4) Uani 1 1 d . . . . .
H14A H 0.670730 0.231286 -0.074503 0.032 Uiso 1 1 calc R U . . .
C15 C 0.7378(2) -0.09442(14) -0.33502(13) 0.0212(4) Uani 1 1 d . . . . .
C16 C 0.8309(2) -0.15544(14) -0.25825(13) 0.0202(3) Uani 1 1 d . . . . .
C17 C 0.9907(2) -0.20296(16) -0.26603(14) 0.0275(4) Uani 1 1 d . . . . .
H17A H 1.051802 -0.191847 -0.316312 0.033 Uiso 1 1 calc R U . . .
C18 C 1.0614(2) -0.26633(16) -0.20092(14) 0.0277(4) Uani 1 1 d . . . . .
H18A H 1.170623 -0.298549 -0.206944 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9743(2) -0.28330(14) -0.12690(13) 0.0217(4) Uani 1 1 d . . . . .
C20 C 0.8152(2) -0.23479(15) -0.11827(14) 0.0244(4) Uani 1 1 d . . . . .
H20A H 0.755270 -0.244659 -0.067135 0.029 Uiso 1 1 calc R U . . .
C21 C 0.7440(2) -0.17216(15) -0.18392(13) 0.0235(4) Uani 1 1 d . . . . .
H21A H 0.634461 -0.140276 -0.178079 0.028 Uiso 1 1 calc R U . . .
C22 C 1.0466(2) -0.35817(14) -0.06114(13) 0.0233(4) Uani 1 1 d . . . . .
C23 C 0.6223(2) -0.19397(15) -0.41708(14) 0.0310(4) Uani 1 1 d . . . . .
C24 C 0.8638(2) -0.04088(16) -0.38667(15) 0.0300(4) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O3 Co O5 119.32(5) . 1_465 ?
O3 Co O4 108.90(5) . 2_655 ?
O5 Co O4 112.27(5) 1_465 2_655 ?
O3 Co N1 100.22(5) . . ?
O5 Co N1 118.29(5) 1_465 . ?
O4 Co N1 94.62(5) 2_655 . ?
C8 O3 Co 99.87(10) . . ?
C22 O4 Co 134.69(12) . 2_655 ?
C22 O5 Co 113.18(11) . 1_645 ?
C5 N1 C1 118.29(15) . . ?
C5 N1 Co 118.20(12) . . ?
C1 N1 Co 122.45(11) . . ?
C7 N2 C6 123.12(15) . . ?
C7 N2 H2A 118.4 . . ?
C6 N2 H2A 118.4 . . ?
N1 C1 C2 123.10(16) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 117.83(16) . . ?
C1 C2 C6 120.49(16) . . ?
C3 C2 C6 121.60(16) . . ?
C4 C3 C2 119.54(17) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.18(16) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 122.05(16) . . ?
N1 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
N2 C6 C2 110.53(14) . . ?
N2 C6 H6A 109.5 . . ?
C2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O1 C7 N2 125.53(17) . . ?
O1 C7 C7 121.6(2) . 2_566 ?
N2 C7 C7 112.89(19) . 2_566 ?
O2 C8 O3 121.48(16) . . ?
O2 C8 C9 121.18(17) . . ?
O3 C8 C9 117.33(15) . . ?
C10 C9 C14 118.71(16) . . ?
C10 C9 C8 120.64(15) . . ?
C14 C9 C8 120.65(16) . . ?
C9 C10 C11 121.12(16) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 C12 120.28(16) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C13 C12 C11 118.59(15) . . ?
C13 C12 C15 118.67(14) . . ?
C11 C12 C15 122.68(15) . . ?
C14 C13 C12 120.69(15) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C9 120.58(16) . . ?
C13 C14 H14A 119.7 . . ?
C9 C14 H14A 119.7 . . ?
C23 C15 C24 108.52(15) . . ?
C23 C15 C16 105.49(13) . . ?
C24 C15 C16 112.59(14) . . ?
C23 C15 C12 112.41(14) . . ?
C24 C15 C12 106.25(13) . . ?
C16 C15 C12 111.66(13) . . ?
C21 C16 C17 118.97(15) . . ?
C21 C16 C15 118.14(14) . . ?
C17 C16 C15 122.65(15) . . ?
C18 C17 C16 120.34(16) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 120.65(16) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C18 C19 C20 119.12(15) . . ?
C18 C19 C22 120.23(15) . . ?
C20 C19 C22 120.58(15) . . ?
C21 C20 C19 120.23(16) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C16 120.68(15) . . ?
C20 C21 H21A 119.7 . . ?
C16 C21 H21A 119.7 . . ?
O5 C22 O4 122.57(15) . . ?
O5 C22 C19 117.51(15) . . ?
O4 C22 C19 119.92(15) . . ?
F1 C23 F2 107.12(15) . . ?
F1 C23 F3 106.53(14) . . ?
F2 C23 F3 105.88(15) . . ?
F1 C23 C15 111.40(15) . . ?
F2 C23 C15 113.59(14) . . ?
F3 C23 C15 111.87(15) . . ?
F6 C24 F4 106.72(14) . . ?
F6 C24 F5 107.19(15) . . ?
F4 C24 F5 106.09(15) . . ?
F6 C24 C15 111.05(15) . . ?
F4 C24 C15 111.71(14) . . ?
F5 C24 C15 113.68(15) . . ?
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
Co O3 1.9815(12) . ?
Co O5 1.9817(11) 1_465 ?
Co O4 2.0166(13) 2_655 ?
Co N1 2.0606(15) . ?
F1 C23 1.328(2) . ?
F2 C23 1.342(2) . ?
F3 C23 1.342(2) . ?
F4 C24 1.339(2) . ?
F5 C24 1.340(2) . ?
F6 C24 1.328(2) . ?
O1 C7 1.222(2) . ?
O2 C8 1.241(2) . ?
O3 C8 1.284(2) . ?
O4 C22 1.261(2) . ?
O5 C22 1.258(2) . ?
N1 C5 1.345(2) . ?
N1 C1 1.346(2) . ?
N2 C7 1.334(2) . ?
N2 C6 1.460(2) . ?
N2 H2A 0.8800 . ?
C1 C2 1.378(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(2) . ?
C2 C6 1.507(2) . ?
C3 C4 1.378(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C7 1.530(3) 2_566 ?
C8 C9 1.498(2) . ?
C9 C10 1.380(2) . ?
C9 C14 1.388(2) . ?
C10 C11 1.384(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(2) . ?
C12 C15 1.545(2) . ?
C13 C14 1.383(2) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C23 1.540(2) . ?
C15 C24 1.544(2) . ?
C15 C16 1.545(2) . ?
C16 C21 1.389(2) . ?
C16 C17 1.390(2) . ?
C17 C18 1.383(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.387(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.390(2) . ?
C19 C22 1.495(2) . ?
C20 C21 1.384(2) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
