#------------------------------------------------------------------------------
#$Date: 2023-02-22 10:38:41 +0200 (Wed, 22 Feb 2023) $
#$Revision: 281080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246320.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_7246320
loop_
_publ_author_name
'Liao, Tsung-Te'
'Lin, Shu-Yu'
'Chen, Jhy-Der'
_publ_section_title
;
 Co(ii) coordination polymers supported by a benzenetetracarboxylate and
 bis-pyridyl-bis-amides with different flexibilities
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01648F
_journal_year                    2023
_chemical_formula_sum            'C19 H19 Co N4 O8'
_chemical_formula_weight         490.31
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.610(3)
_cell_angle_beta                 99.380(3)
_cell_angle_gamma                109.122(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0051(7)
_cell_length_b                   9.5140(7)
_cell_length_c                   12.5164(10)
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.43
_cell_volume                     997.26(13)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0200
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18435
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.250
_diffrn_reflns_theta_min         1.653
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0247
_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)+(0.0279P)²+0.5715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4556
_reflns_number_total             4903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01648f2.cif
_cod_data_source_block           2
_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               7246320
_shelx_shelxl_version_number     2014/7
_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   0.710
_shelx_estimated_absorpt_t_max   0.838
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 1.11745(2) -0.51217(2) 1.35129(2) 0.01475(5) Uani 1 1 d . . . . .
O1 O 1.35036(19) 0.1259(2) 1.25904(10) 0.0552(4) Uani 1 1 d . . . . .
O2 O 1.36043(16) 0.09737(17) 0.98169(9) 0.0438(3) Uani 1 1 d . . . . .
O3 O 0.91225(11) -0.65486(10) 1.41626(7) 0.01884(18) Uani 1 1 d . . . . .
O4 O 0.91302(12) -0.67913(10) 1.59365(8) 0.0221(2) Uani 1 1 d . . . . .
O5 O 1.13558(12) -0.70693(10) 1.30589(8) 0.0221(2) Uani 1 1 d . . . . .
O6 O 0.96815(13) -0.91634(12) 1.21743(8) 0.0274(2) Uani 1 1 d . . . . .
O7 O 1.26299(14) -0.50353(13) 1.50988(9) 0.0254(2) Uani 1 1 d . . . . .
O8 O 1.44147(15) 0.28392(16) 1.46954(10) 0.0437(3) Uani 1 1 d . . . . .
H8C H 1.4152 0.2370 1.4075 0.052 Uiso 1 1 d R U . . .
H8D H 1.3677 0.3176 1.4790 0.052 Uiso 1 1 d R U . . .
N1 N 1.33627(13) -0.39452(13) 1.29614(9) 0.0203(2) Uani 1 1 d . . . . .
N2 N 1.51380(14) 0.04512(14) 1.17464(10) 0.0244(2) Uani 1 1 d . . . . .
H2A H 1.5419 0.0346 1.1134 0.029 Uiso 1 1 calc R U . . .
N3 N 1.19856(16) 0.17973(14) 1.06836(10) 0.0262(3) Uani 1 1 d . . . . .
H3A H 1.1866 0.2091 1.1306 0.031 Uiso 1 1 calc R U . . .
N4 N 1.03752(14) 0.49808(13) 0.79842(9) 0.0208(2) Uani 1 1 d . . . . .
C1 C 1.39391(16) -0.24520(15) 1.29699(11) 0.0220(3) Uani 1 1 d . . . . .
H1A H 1.3301 -0.1916 1.3139 0.026 Uiso 1 1 calc R U . . .
C2 C 1.54336(16) -0.16633(15) 1.27400(11) 0.0217(3) Uani 1 1 d . . . . .
C3 C 1.63948(17) -0.24620(18) 1.25096(13) 0.0282(3) Uani 1 1 d . . . . .
H3B H 1.7408 -0.1971 1.2359 0.034 Uiso 1 1 calc R U . . .
C4 C 1.58236(19) -0.40035(18) 1.25064(14) 0.0310(3) Uani 1 1 d . . . . .
H4B H 1.6452 -0.4561 1.2358 0.037 Uiso 1 1 calc R U . . .
C5 C 1.43090(18) -0.47021(16) 1.27263(12) 0.0246(3) Uani 1 1 d . . . . .
H5A H 1.3928 -0.5738 1.2711 0.029 Uiso 1 1 calc R U . . .
C6 C 1.59657(17) 0.00135(16) 1.27198(13) 0.0264(3) Uani 1 1 d . . . . .
H6A H 1.5742 0.0436 1.3359 0.032 Uiso 1 1 calc R U . . .
H6B H 1.7109 0.0402 1.2734 0.032 Uiso 1 1 calc R U . . .
C7 C 1.39743(18) 0.10026(16) 1.17693(11) 0.0247(3) Uani 1 1 d . . . . .
C8 C 1.31678(17) 0.12650(16) 1.06419(11) 0.0233(3) Uani 1 1 d . . . . .
C9 C 1.08844(18) 0.19067(16) 0.97268(12) 0.0266(3) Uani 1 1 d . . . . .
H9A H 0.9806 0.1524 0.9878 0.032 Uiso 1 1 calc R U . . .
H9B H 1.0951 0.1273 0.9137 0.032 Uiso 1 1 calc R U . . .
C10 C 1.11773(16) 0.34729(15) 0.93522(11) 0.0214(3) Uani 1 1 d . . . . .
C11 C 1.2285(2) 0.47391(19) 0.99094(14) 0.0367(4) Uani 1 1 d . . . . .
H11A H 1.2932 0.4669 1.0552 0.044 Uiso 1 1 calc R U . . .
C12 C 1.2425(2) 0.61231(19) 0.95007(15) 0.0418(4) Uani 1 1 d . . . . .
H12A H 1.3167 0.6988 0.9867 0.050 Uiso 1 1 calc R U . . .
C13 C 1.1449(2) 0.61970(17) 0.85444(13) 0.0310(3) Uani 1 1 d . . . . .
H13A H 1.1541 0.7126 0.8280 0.037 Uiso 1 1 calc R U . . .
C14 C 1.02589(17) 0.36551(15) 0.83918(11) 0.0216(3) Uani 1 1 d . . . . .
H14A H 0.9517 0.2806 0.8007 0.026 Uiso 1 1 calc R U . . .
C15 C 0.92958(14) -0.72139(13) 1.50192(10) 0.0152(2) Uani 1 1 d . . . . .
C16 C 0.96933(15) -0.86362(13) 1.49733(10) 0.0154(2) Uani 1 1 d . . . . .
C17 C 0.95412(16) -0.94912(14) 1.58764(10) 0.0174(2) Uani 1 1 d . . . . .
H17A H 0.9231 -0.9144 1.6471 0.021 Uiso 1 1 calc R U . . .
C18 C 1.01651(15) -0.91566(13) 1.40767(10) 0.0151(2) Uani 1 1 d . . . . .
C19 C 1.03884(15) -0.83966(14) 1.30252(10) 0.0158(2) Uani 1 1 d . . . . .
H7D H 1.351(3) -0.440(3) 1.5137(18) 0.046(6) Uiso 1 1 d . . . . .
H7C H 1.220(3) -0.471(3) 1.551(2) 0.064(8) 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'
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'
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
O5 Co O4 175.38(4) . 2_748 ?
O5 Co N1 90.40(4) . . ?
O4 Co N1 93.90(4) 2_748 . ?
O5 Co O7 92.20(4) . . ?
O4 Co O7 86.33(4) 2_748 . ?
N1 Co O7 86.85(5) . . ?
O5 Co N4 95.02(4) . 2_757 ?
O4 Co N4 86.31(4) 2_748 2_757 ?
N1 Co N4 95.05(4) . 2_757 ?
O7 Co N4 172.51(4) . 2_757 ?
O5 Co O3 83.20(4) . . ?
O4 Co O3 92.37(4) 2_748 . ?
N1 Co O3 171.63(4) . . ?
O7 Co O3 88.01(4) . . ?
N4 Co O3 90.89(4) 2_757 . ?
C15 O3 Co 121.65(8) . . ?
C15 O4 Co 131.97(8) . 2_748 ?
C19 O5 Co 131.12(8) . . ?
Co O7 H7D 110.5(16) . . ?
Co O7 H7C 104.2(18) . . ?
H7D O7 H7C 105(2) . . ?
H8C O8 H8D 108.3 . . ?
C1 N1 C5 117.35(12) . . ?
C1 N1 Co 122.78(9) . . ?
C5 N1 Co 119.32(9) . . ?
C7 N2 C6 122.56(13) . . ?
C7 N2 H2A 118.7 . . ?
C6 N2 H2A 118.7 . . ?
C8 N3 C9 123.10(13) . . ?
C8 N3 H3A 118.4 . . ?
C9 N3 H3A 118.4 . . ?
C13 N4 C14 117.42(12) . . ?
C13 N4 Co 121.94(9) . 2_757 ?
C14 N4 Co 120.63(9) . 2_757 ?
N1 C1 C2 123.70(13) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 118.05(13) . . ?
C3 C2 C6 121.51(13) . . ?
C1 C2 C6 120.43(13) . . ?
C2 C3 C4 118.99(13) . . ?
C2 C3 H3B 120.5 . . ?
C4 C3 H3B 120.5 . . ?
C5 C4 C3 119.20(14) . . ?
C5 C4 H4B 120.4 . . ?
C3 C4 H4B 120.4 . . ?
N1 C5 C4 122.69(14) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
N2 C6 C2 110.58(12) . . ?
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 125.11(14) . . ?
O1 C7 C8 120.71(13) . . ?
N2 C7 C8 114.15(12) . . ?
O2 C8 N3 125.87(13) . . ?
O2 C8 C7 121.04(13) . . ?
N3 C8 C7 113.09(12) . . ?
N3 C9 C10 114.78(13) . . ?
N3 C9 H9A 108.6 . . ?
C10 C9 H9A 108.6 . . ?
N3 C9 H9B 108.6 . . ?
C10 C9 H9B 108.6 . . ?
H9A C9 H9B 107.5 . . ?
C11 C10 C14 117.37(13) . . ?
C11 C10 C9 124.34(13) . . ?
C14 C10 C9 118.29(13) . . ?
C10 C11 C12 119.36(14) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C13 C12 C11 119.21(15) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
N4 C13 C12 122.47(14) . . ?
N4 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
N4 C14 C10 124.18(13) . . ?
N4 C14 H14A 117.9 . . ?
C10 C14 H14A 117.9 . . ?
O4 C15 O3 124.47(11) . . ?
O4 C15 C16 115.78(11) . . ?
O3 C15 C16 119.74(11) . . ?
C17 C16 C18 118.65(11) . . ?
C17 C16 C15 117.32(11) . . ?
C18 C16 C15 124.02(11) . . ?
C18 C17 C16 122.83(11) 2_738 . ?
C18 C17 H17A 118.6 2_738 . ?
C16 C17 H17A 118.6 . . ?
C17 C18 C16 118.52(11) 2_738 . ?
C17 C18 C19 115.01(11) 2_738 . ?
C16 C18 C19 126.47(11) . . ?
O6 C19 O5 123.92(12) . . ?
O6 C19 C18 116.60(11) . . ?
O5 C19 C18 119.29(11) . . ?
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 O5 1.9972(9) . ?
Co O4 2.0554(9) 2_748 ?
Co N1 2.1511(11) . ?
Co O7 2.1777(11) . ?
Co N4 2.1800(11) 2_757 ?
Co O3 2.1883(9) . ?
O1 C7 1.2247(18) . ?
O2 C8 1.2227(18) . ?
O3 C15 1.2645(15) . ?
O4 C15 1.2599(15) . ?
O4 Co 2.0554(9) 2_748 ?
O5 C19 1.2734(16) . ?
O6 C19 1.2369(16) . ?
O7 H7D 0.81(2) . ?
O7 H7C 0.81(3) . ?
O8 H8C 0.8499 . ?
O8 H8D 0.8500 . ?
N1 C1 1.3426(18) . ?
N1 C5 1.3456(18) . ?
N2 C7 1.3206(18) . ?
N2 C6 1.4600(18) . ?
N2 H2A 0.8600 . ?
N3 C8 1.3279(18) . ?
N3 C9 1.4532(18) . ?
N3 H3A 0.8600 . ?
N4 C13 1.3395(19) . ?
N4 C14 1.3441(17) . ?
N4 Co 2.1800(11) 2_757 ?
C1 C2 1.3879(19) . ?
C1 H1A 0.9300 . ?
C2 C3 1.385(2) . ?
C2 C6 1.5097(19) . ?
C3 C4 1.386(2) . ?
C3 H3B 0.9300 . ?
C4 C5 1.382(2) . ?
C4 H4B 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.5405(19) . ?
C9 C10 1.5190(19) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.379(2) . ?
C10 C14 1.3904(18) . ?
C11 C12 1.392(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.382(2) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.5116(16) . ?
C16 C17 1.3983(17) . ?
C16 C18 1.4023(17) . ?
C17 C18 1.3956(16) 2_738 ?
C17 H17A 0.9300 . ?
C18 C17 1.3957(16) 2_738 ?
C18 C19 1.5187(17) . ?
