#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:56:40 +0300 (Wed, 05 May 2021) $
#$Revision: 264929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/04/7060439.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_7060439
loop_
_publ_author_name
'Akhtar, Sohel'
'Singha, Pabitra'
'De, Avik'
'Das, Krishna Sundar'
'Saha, Sayan'
'Bala, Sukhen'
'Mondal, Raju'
_publ_section_title
;
 Construction of a series of metal-directed MOFs to explore their physical
 and chemical properties
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6438
_journal_page_last               6449
_journal_paper_doi               10.1039/D0NJ03424J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C26 H21 Co N6 O4'
_chemical_formula_weight         540.42
_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-2013
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                98.126(4)
_cell_angle_beta                 94.279(4)
_cell_angle_gamma                112.649(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0002(10)
_cell_length_b                   10.0870(10)
_cell_length_c                   13.5209(14)
_cell_measurement_reflns_used    1330
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      3.376
_cell_measurement_theta_min      2.279
_cell_volume                     1233.6(2)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_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            16189
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         1.537
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), wR2(int)=0.0690 before correction'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0633
_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)+(0.0665P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2965
_reflns_number_total             4975
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03424j2.cif
_cod_data_source_block           PS220116_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060438--7060444.cif.
;
_cod_database_code               7060439
_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
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
Co1 Co 0.85434(7) 0.69484(7) 0.24422(4) 0.0288(2) Uani 1 1 d . . . . .
O1 O 1.0677(3) 0.8624(4) 0.2768(2) 0.0497(9) Uani 1 1 d . . . . .
O2 O 1.0839(4) 0.6580(5) 0.2297(3) 0.0763(13) Uani 1 1 d . . . . .
O3 O 0.7804(4) 0.8619(4) 0.2833(3) 0.0552(10) Uani 1 1 d . . . . .
O4 O 0.5933(4) 0.6542(5) 0.2362(3) 0.0614(11) Uani 1 1 d . . . . .
N1 N 1.5861(5) 1.2110(5) 0.4472(3) 0.0541(12) Uani 1 1 d . . . . .
N2 N 1.5049(5) 1.2709(5) 0.4767(4) 0.0590(13) Uani 1 1 d . . . . .
N3 N 1.4423(7) 1.3369(6) 0.5073(5) 0.094(2) Uani 1 1 d . . . . .
C1 C 1.1420(6) 0.7871(7) 0.2648(4) 0.0468(13) Uani 1 1 d . . . . .
C2 C 1.3050(5) 0.8612(5) 0.2971(3) 0.0313(10) Uani 1 1 d . . . . .
C3 C 1.3642(5) 0.9995(5) 0.3555(3) 0.0349(11) Uani 1 1 d . . . . .
H3A H 1.3036 1.0466 0.3741 0.042 Uiso 1 1 calc R U . . .
C4 C 1.5137(5) 1.0683(5) 0.3864(3) 0.0356(11) Uani 1 1 d . . . . .
C5 C 1.6043(5) 0.9994(5) 0.3575(3) 0.0384(12) Uani 1 1 d . . . . .
H5A H 1.7048 1.0465 0.3773 0.046 Uiso 1 1 calc R U . . .
C6 C 1.5453(5) 0.8608(5) 0.2994(3) 0.0345(11) Uani 1 1 d . . . . .
C7 C 1.3950(5) 0.7911(5) 0.2698(3) 0.0367(11) Uani 1 1 d . . . . .
H7A H 1.3549 0.6971 0.2317 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6454(7) 0.7852(7) 0.2705(4) 0.0467(13) Uani 1 1 d . . . . .
N4 N 0.8752(4) 0.6754(4) 0.4017(3) 0.0348(9) Uani 1 1 d . . . . .
N5 N 0.8310(4) 0.7143(4) 0.0868(3) 0.0392(10) Uani 1 1 d . . . . .
C9 C 0.8465(5) 0.5534(5) 0.4393(3) 0.0399(12) Uani 1 1 d . . . . .
H9A H 0.8150 0.4652 0.3942 0.048 Uiso 1 1 calc R U . . .
C10 C 0.8607(5) 0.5505(5) 0.5409(3) 0.0408(12) Uani 1 1 d . . . . .
H10A H 0.8388 0.4619 0.5625 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9071(5) 0.6779(6) 0.6104(3) 0.0397(12) Uani 1 1 d . . . . .
C12 C 0.9375(6) 0.8034(6) 0.5724(4) 0.0552(15) Uani 1 1 d . . . . .
H12A H 0.9696 0.8929 0.6162 0.066 Uiso 1 1 calc R U . . .
C13 C 0.9206(6) 0.7981(5) 0.4694(3) 0.0493(14) Uani 1 1 d . . . . .
H13A H 0.9423 0.8855 0.4462 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9197(6) 0.6804(6) 0.7218(3) 0.0533(15) Uani 1 1 d . . . . .
H14A H 1.0150 0.7526 0.7539 0.064 Uiso 1 1 calc R U . . .
H14B H 0.9123 0.5857 0.7344 0.064 Uiso 1 1 calc R U . . .
C15 C 0.8012(6) 0.7167(7) 0.7682(3) 0.0591(16) Uani 1 1 d . . . . .
H15A H 0.8096 0.8119 0.7561 0.071 Uiso 1 1 calc R U . . .
H15B H 0.7061 0.6454 0.7351 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8100(6) 0.7179(6) 0.8789(3) 0.0456(13) Uani 1 1 d . . . . .
C17 C 0.6990(6) 0.6237(6) 0.9198(4) 0.0511(14) Uani 1 1 d . . . . .
H17A H 0.6138 0.5586 0.8783 0.077 Uiso 1 1 calc R U . . .
C18 C 0.7125(6) 0.6248(6) 0.0222(4) 0.0506(14) Uani 1 1 d . . . . .
H18A H 0.6348 0.5595 0.0476 0.076 Uiso 1 1 calc R U . . .
C19 C 0.9386(6) 0.8076(5) 0.0479(3) 0.0441(13) Uani 1 1 d . . . . .
H19A H 1.0226 0.8717 0.0910 0.066 Uiso 1 1 calc R U . . .
C20 C 0.9310(7) 0.8137(6) 0.9458(4) 0.0549(15) Uani 1 1 d . . . . .
H20A H 1.0080 0.8829 0.9223 0.082 Uiso 1 1 calc R U . . .
N4A N 0.7604(4) 0.4628(4) 0.1910(3) 0.0372(9) Uani 1 1 d . . . . .
C9A C 0.8176(6) 0.4034(6) 0.1197(4) 0.0508(14) Uani 1 1 d . . . . .
H9AA H 0.9071 0.4610 0.1023 0.061 Uiso 1 1 calc R U . . .
C10A C 0.7480(7) 0.2598(7) 0.0714(5) 0.0679(18) Uani 1 1 d . . . . .
H10B H 0.7881 0.2251 0.0191 0.081 Uiso 1 1 calc R U . . .
C11A C 0.6215(7) 0.1672(6) 0.0986(5) 0.0619(16) Uani 1 1 d . . . . .
C12A C 0.5627(7) 0.2295(6) 0.1722(4) 0.0566(15) Uani 1 1 d . . . . .
H12B H 0.4749 0.1726 0.1922 0.068 Uiso 1 1 calc R U . . .
C13A C 0.6329(5) 0.3733(5) 0.2154(3) 0.0423(12) Uani 1 1 d . . . . .
H13B H 0.5904 0.4117 0.2643 0.051 Uiso 1 1 calc R U . . .
C14A C 0.5455(8) 0.0083(6) 0.0472(4) 0.077(2) Uani 1 1 d . . . . .
H14C H 0.6185 -0.0306 0.0334 0.116 Uiso 1 1 calc R U . . .
H14D H 0.4850 -0.0474 0.0921 0.116 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
O3 Co1 O1 86.02(15) . . ?
O3 Co1 N4A 137.72(15) . . ?
O1 Co1 N4A 136.23(15) . . ?
O3 Co1 N5 90.37(14) . . ?
O1 Co1 N5 93.36(14) . . ?
N4A Co1 N5 86.22(15) . . ?
O3 Co1 N4 89.17(14) . . ?
O1 Co1 N4 87.09(13) . . ?
N4A Co1 N4 93.80(14) . . ?
N5 Co1 N4 179.33(15) . . ?
C1 O1 Co1 100.0(4) . . ?
C8 O3 Co1 98.7(3) . . ?
N2 N1 C4 115.6(4) . . ?
N3 N2 N1 173.6(6) . . ?
O2 C1 O1 120.8(5) . . ?
O2 C1 C2 120.9(5) . . ?
O1 C1 C2 118.3(5) . . ?
C3 C2 C7 120.0(4) . . ?
C3 C2 C1 119.4(4) . . ?
C7 C2 C1 120.6(4) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 N1 124.6(4) . . ?
C5 C4 N1 115.3(4) . . ?
C6 C5 C4 120.0(4) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 C8 119.5(4) . 1_655 ?
C7 C6 C8 120.8(5) . 1_655 ?
C2 C7 C6 120.2(4) . . ?
C2 C7 H7A 119.9 . . ?
C6 C7 H7A 119.9 . . ?
O4 C8 O3 122.7(5) . . ?
O4 C8 C6 119.8(5) . 1_455 ?
O3 C8 C6 117.5(5) . 1_455 ?
C13 N4 C9 115.5(4) . . ?
C13 N4 Co1 117.0(3) . . ?
C9 N4 Co1 127.5(3) . . ?
C19 N5 C18 116.4(4) . . ?
C19 N5 Co1 121.8(3) . . ?
C18 N5 Co1 121.6(3) . . ?
N4 C9 C10 123.8(4) . . ?
N4 C9 H9A 118.1 . . ?
C10 C9 H9A 118.1 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C10 116.2(4) . . ?
C12 C11 C14 121.3(5) . . ?
C10 C11 C14 122.4(5) . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
N4 C13 C12 123.8(5) . . ?
N4 C13 H13A 118.1 . . ?
C12 C13 H13A 118.1 . . ?
C11 C14 C15 111.8(4) . . ?
C11 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 112.9(4) . . ?
C16 C15 H15A 109.0 . . ?
C14 C15 H15A 109.0 . . ?
C16 C15 H15B 109.0 . . ?
C14 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C20 116.3(4) . . ?
C17 C16 C15 121.9(5) . . ?
C20 C16 C15 121.9(5) . . ?
C16 C17 C18 120.4(5) . 1_556 ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 1_556 . ?
N5 C18 C17 123.6(5) . 1_554 ?
N5 C18 H18A 118.2 . . ?
C17 C18 H18A 118.2 1_554 . ?
N5 C19 C20 122.9(5) . 1_554 ?
N5 C19 H19A 118.6 . . ?
C20 C19 H19A 118.6 1_554 . ?
C16 C20 C19 120.4(5) . 1_556 ?
C16 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 1_556 . ?
C9A N4A C13A 116.4(4) . . ?
C9A N4A Co1 120.1(3) . . ?
C13A N4A Co1 122.9(3) . . ?
N4A C9A C10A 122.2(5) . . ?
N4A C9A H9AA 118.9 . . ?
C10A C9A H9AA 118.9 . . ?
C11A C10A C9A 121.5(5) . . ?
C11A C10A H10B 119.2 . . ?
C9A C10A H10B 119.2 . . ?
C10A C11A C12A 115.8(5) . . ?
C10A C11A C14A 122.0(6) . . ?
C12A C11A C14A 122.1(6) . . ?
C13A C12A C11A 120.4(5) . . ?
C13A C12A H12B 119.8 . . ?
C11A C12A H12B 119.8 . . ?
N4A C13A C12A 123.5(5) . . ?
N4A C13A H13B 118.3 . . ?
C12A C13A H13B 118.3 . . ?
C14A C14A C11A 111.5(6) 2_655 . ?
C14A C14A H14C 109.3 2_655 . ?
C11A C14A H14C 109.3 . . ?
C14A C14A H14D 109.3 2_655 . ?
C11A C14A H14D 109.3 . . ?
H14C C14A H14D 108.0 . . ?
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
Co1 O3 2.105(3) . ?
Co1 O1 2.115(3) . ?
Co1 N4A 2.147(4) . ?
Co1 N5 2.168(4) . ?
Co1 N4 2.168(4) . ?
O1 C1 1.254(6) . ?
O2 C1 1.208(6) . ?
O3 C8 1.254(6) . ?
O4 C8 1.222(6) . ?
N1 N2 1.242(6) . ?
N1 C4 1.430(6) . ?
N2 N3 1.134(6) . ?
C1 C2 1.507(6) . ?
C2 C3 1.380(6) . ?
C2 C7 1.383(6) . ?
C3 C4 1.385(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(6) . ?
C5 C6 1.380(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.389(6) . ?
C6 C8 1.517(7) 1_655 ?
C7 H7A 0.9300 . ?
C8 C6 1.517(7) 1_455 ?
N4 C13 1.326(6) . ?
N4 C9 1.335(6) . ?
N5 C19 1.328(6) . ?
N5 C18 1.335(6) . ?
C9 C10 1.376(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.372(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.368(7) . ?
C11 C14 1.498(6) . ?
C12 C13 1.381(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.520(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.490(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.367(7) . ?
C16 C20 1.380(7) . ?
C17 C18 1.379(6) 1_556 ?
C17 H17A 0.9300 . ?
C18 C17 1.379(6) 1_554 ?
C18 H18A 0.9300 . ?
C19 C20 1.389(6) 1_554 ?
C19 H19A 0.9300 . ?
C20 C19 1.389(6) 1_556 ?
C20 H20A 0.9300 . ?
N4A C9A 1.341(6) . ?
N4A C13A 1.345(6) . ?
C9A C10A 1.377(7) . ?
C9A H9AA 0.9300 . ?
C10A C11A 1.366(8) . ?
C10A H10B 0.9300 . ?
C11A C12A 1.387(8) . ?
C11A C14A 1.515(8) . ?
C12A C13A 1.361(7) . ?
C12A H12B 0.9300 . ?
C13A H13B 0.9300 . ?
C14A C14A 1.461(11) 2_655 ?
C14A H14C 0.9700 . ?
C14A H14D 0.9700 . ?
