#------------------------------------------------------------------------------
#$Date: 2023-02-22 10:38:41 +0200 (Wed, 22 Feb 2023) $
#$Revision: 281080 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246316.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_7246316
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            'C12 H10 Co N2 O6'
_chemical_formula_weight         337.15
_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-2017/1
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                87.7032(12)
_cell_angle_beta                 71.3451(10)
_cell_angle_gamma                84.9971(12)
_cell_formula_units_Z            2
_cell_length_a                   7.66550(10)
_cell_length_b                   8.5036(2)
_cell_length_c                   9.2148(2)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.40
_cell_volume                     566.89(2)
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0357
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10728
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         2.333
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       plate
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0309
_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)+(0.0243P)²+0.4905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0676
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2403
_reflns_number_total             2824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01648f2.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               7246316
_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   0.654
_shelx_estimated_absorpt_t_max   0.861
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 0.88799(4) 0.69934(3) 0.87829(3) 0.01154(9) Uani 1 1 d . . . . .
O1 O 1.26648(19) 1.07305(17) 0.06504(17) 0.0193(3) Uani 1 1 d . . . . .
O2 O 0.73700(19) 0.61938(18) 0.75763(16) 0.0193(3) Uani 1 1 d . . . . .
O3 O 0.4429(2) 0.7162(2) 0.85141(18) 0.0275(4) Uani 1 1 d . . . . .
O4 O 0.28122(19) 0.38601(17) 0.90324(15) 0.0155(3) Uani 1 1 d . . . . .
O5 O 0.06070(18) 0.48284(16) 0.80627(16) 0.0154(3) Uani 1 1 d . . . . .
O6 O 1.07172(19) 0.74737(17) 0.99610(16) 0.0173(3) Uani 1 1 d . . . . .
H6D H 1.178973 0.755833 0.932634 0.021 Uiso 1 1 d R U . . .
H6E H 1.078223 0.671773 1.057824 0.021 Uiso 1 1 d R U . . .
N1 N 1.0652(2) 0.8229(2) 0.69170(19) 0.0148(4) Uani 1 1 d . . . . .
N2 N 1.4122(2) 0.8624(2) 0.15011(19) 0.0168(4) Uani 1 1 d . . . . .
H2A H 1.517545 0.813178 0.142456 0.020 Uiso 1 1 calc R U . . .
C1 C 1.1414(3) 0.9498(2) 0.7197(2) 0.0179(4) Uani 1 1 d . . . . .
H1A H 1.116177 0.980109 0.820721 0.022 Uiso 1 1 calc R U . . .
C2 C 1.2555(3) 1.0367(3) 0.6047(2) 0.0208(5) Uani 1 1 d . . . . .
H2B H 1.306860 1.123571 0.627969 0.025 Uiso 1 1 calc R U . . .
C3 C 1.2929(3) 0.9934(3) 0.4542(2) 0.0202(5) Uani 1 1 d . . . . .
H3A H 1.367566 1.052329 0.374902 0.024 Uiso 1 1 calc R U . . .
C4 C 1.2182(3) 0.8615(2) 0.4226(2) 0.0148(4) Uani 1 1 d . . . . .
C5 C 1.1054(3) 0.7802(2) 0.5456(2) 0.0151(4) Uani 1 1 d . . . . .
H5A H 1.054956 0.691123 0.525543 0.018 Uiso 1 1 calc R U . . .
C6 C 1.2486(3) 0.8065(2) 0.2616(2) 0.0170(4) Uani 1 1 d . . . . .
H6B H 1.258599 0.691971 0.261459 0.020 Uiso 1 1 calc R U . . .
H6C H 1.141688 0.842721 0.231256 0.020 Uiso 1 1 calc R U . . .
C7 C 1.4065(3) 0.9860(2) 0.0595(2) 0.0144(4) Uani 1 1 d . . . . .
C8 C 0.5706(3) 0.6360(2) 0.7606(2) 0.0129(4) Uani 1 1 d . . . . .
C9 C 0.5326(3) 0.5570(2) 0.6298(2) 0.0112(4) Uani 1 1 d . . . . .
C10 C 0.3707(3) 0.4838(2) 0.6463(2) 0.0110(4) Uani 1 1 d . . . . .
C11 C 0.2280(3) 0.4509(2) 0.7984(2) 0.0114(4) Uani 1 1 d . . . . .
C12 C 0.3404(3) 0.4303(2) 0.5158(2) 0.0122(4) Uani 1 1 d . . . . .
H12A H 0.231111 0.384418 0.526763 0.015 Uiso 1 1 calc R U . . .
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
O2 Co O6 170.64(6) . . ?
O2 Co N1 95.46(6) . . ?
O6 Co N1 85.30(6) . . ?
O2 Co O4 95.29(6) . 2_667 ?
O6 Co O4 85.14(5) . 2_667 ?
N1 Co O4 167.50(6) . 2_667 ?
O2 Co O5 84.22(6) . 1_655 ?
O6 Co O5 86.45(6) . 1_655 ?
N1 Co O5 90.11(6) . 1_655 ?
O4 Co O5 97.31(5) 2_667 1_655 ?
O2 Co O1 96.88(6) . 2_776 ?
O6 Co O1 92.48(6) . 2_776 ?
N1 Co O1 84.84(6) . 2_776 ?
O4 Co O1 87.55(5) 2_667 2_776 ?
O5 Co O1 174.91(5) 1_655 2_776 ?
C7 O1 Co 148.69(14) . 2_776 ?
C8 O2 Co 136.59(13) . . ?
C11 O4 Co 127.41(13) . 2_667 ?
C11 O5 Co 128.76(12) . 1_455 ?
Co O6 H6D 109.8 . . ?
Co O6 H6E 109.7 . . ?
H6D O6 H6E 108.3 . . ?
C5 N1 C1 117.76(17) . . ?
C5 N1 Co 123.03(14) . . ?
C1 N1 Co 119.21(13) . . ?
C7 N2 C6 122.79(18) . . ?
C7 N2 H2A 118.6 . . ?
C6 N2 H2A 118.6 . . ?
N1 C1 C2 122.43(19) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 119.30(19) . . ?
C1 C2 H2B 120.3 . . ?
C3 C2 H2B 120.3 . . ?
C2 C3 C4 119.30(19) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C3 C4 C5 117.61(19) . . ?
C3 C4 C6 123.19(18) . . ?
C5 C4 C6 119.16(18) . . ?
N1 C5 C4 123.58(18) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
N2 C6 C4 113.45(17) . . ?
N2 C6 H6B 108.9 . . ?
C4 C6 H6B 108.9 . . ?
N2 C6 H6C 108.9 . . ?
C4 C6 H6C 108.9 . . ?
H6B C6 H6C 107.7 . . ?
O1 C7 N2 125.26(19) . . ?
O1 C7 C7 121.1(2) . 2_875 ?
N2 C7 C7 113.6(2) . 2_875 ?
O3 C8 O2 126.79(18) . . ?
O3 C8 C9 118.52(18) . . ?
O2 C8 C9 114.53(17) . . ?
C12 C9 C10 118.57(17) 2_666 . ?
C12 C9 C8 117.68(17) 2_666 . ?
C10 C9 C8 123.55(17) . . ?
C12 C10 C9 118.90(17) . . ?
C12 C10 C11 116.81(16) . . ?
C9 C10 C11 124.23(17) . . ?
O4 C11 O5 124.90(17) . . ?
O4 C11 C10 118.61(17) . . ?
O5 C11 C10 116.33(17) . . ?
C9 C12 C10 122.51(17) 2_666 . ?
C9 C12 H12A 118.7 2_666 . ?
C10 C12 H12A 118.7 . . ?
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 O2 2.0148(14) . ?
Co O6 2.1078(14) . ?
Co N1 2.1246(16) . ?
Co O4 2.1537(13) 2_667 ?
Co O5 2.1664(14) 1_655 ?
Co O1 2.1695(14) 2_776 ?
O1 C7 1.238(2) . ?
O2 C8 1.263(2) . ?
O3 C8 1.236(2) . ?
O4 C11 1.255(2) . ?
O5 C11 1.267(2) . ?
O6 H6D 0.8500 . ?
O6 H6E 0.8500 . ?
N1 C5 1.339(3) . ?
N1 C1 1.343(3) . ?
N2 C7 1.322(3) . ?
N2 C6 1.447(3) . ?
N2 H2A 0.8600 . ?
C1 C2 1.375(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.382(3) . ?
C2 H2B 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(3) . ?
C4 C6 1.513(3) . ?
C5 H5A 0.9300 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 C7 1.533(4) 2_875 ?
C8 C9 1.521(3) . ?
C9 C12 1.390(3) 2_666 ?
C9 C10 1.398(3) . ?
C10 C12 1.395(3) . ?
C10 C11 1.510(3) . ?
C12 H12A 0.9300 . ?
