#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:04:53 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295260 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716881.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_7716881
loop_
_publ_author_name
'Perontsis, Spyros'
'Hatzidimitriou, Antonios G.'
'Psomas, George'
_publ_section_title
;
 Coordination compounds of cobalt(II) with carboxylate non-steroidal
 anti-inflammatory drugs: structure and biological profile.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15215
_journal_page_last               15235
_journal_paper_doi               10.1039/d4dt01846j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C48 H44 Cl4 Co1 N6 O6'
_chemical_formula_sum            'C48 H44 Cl4 Co N6 O6'
_chemical_formula_weight         1001.66
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2024-03-01 deposited with the CCDC.	2024-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                111.673(9)
_cell_angle_beta                 91.634(9)
_cell_angle_gamma                109.250(8)
_cell_formula_units_Z            1
_cell_length_a                   9.9854(14)
_cell_length_b                   10.3306(17)
_cell_length_c                   13.136(2)
_cell_measurement_reflns_used    193
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1171.3(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       12
_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            23179
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.693
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             517
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.0002678
_refine_ls_shift/su_mean         0.0000177
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Quasi-Unit weights 
 W = 1.0 or 1./4Fsq 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0810
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0777
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              11
_reflns_limit_k_min              -12
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3205
_reflns_number_total             4530
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.39
_oxford_diffrn_Wilson_scale      88.35
_oxford_refine_ls_r_factor_ref   0.0446
_oxford_refine_ls_scale          0.16213(7)
_oxford_reflns_number_all        4512
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d4dt01846j2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' 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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716880--7716887.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C48 H44 Cl4 Co1 N6 O6'
_cod_database_code               7716881
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.5000 0.5000 0.5000 0.0330 1.0000 Uani S . . . . .
O1 O 0.6436(2) 0.5411(3) 0.63752(19) 0.0360 1.0000 Uani . . . . . .
O2 O 0.7720(3) 0.7833(3) 0.6972(2) 0.0465 1.0000 Uani . . . . . .
O3 O 0.4297(2) 0.2700(2) 0.46270(19) 0.0382 1.0000 Uani . . . . . .
N2 N 0.3389(3) 0.5230(3) 0.6096(2) 0.0364 1.0000 Uani . . . . . .
N3 N 0.6705(3) 0.3999(4) 0.7629(3) 0.0472 1.0000 Uani . . . . . .
N4 N 0.3065(4) 0.0871(4) 0.5794(3) 0.0626 1.0000 Uani . . . . . .
Cl1 Cl 0.40816(13) 0.38393(14) 0.86073(11) 0.0740 1.0000 Uani . . . . . .
Cl2 Cl 0.83150(12) 0.19078(14) 0.71289(10) 0.0670 1.0000 Uani . U . . . .
C1 C 0.7397(3) 0.6617(4) 0.7058(3) 0.0347 1.0000 Uani . . . . . .
C2 C 0.8152(3) 0.6559(4) 0.8029(3) 0.0364 1.0000 Uani . . . . . .
C3 C 0.9269(4) 0.7855(4) 0.8730(3) 0.0421 1.0000 Uani . . . . . .
C4 C 0.9970(4) 0.7975(5) 0.9686(3) 0.0471 1.0000 Uani . . . . . .
C5 C 0.9558(4) 0.6755(5) 0.9959(3) 0.0466 1.0000 Uani . . . . . .
C6 C 0.8470(4) 0.5453(4) 0.9285(3) 0.0431 1.0000 Uani . . . . . .
C7 C 0.7760(4) 0.5320(4) 0.8310(3) 0.0383 1.0000 Uani . . . . . .
C8 C 0.6174(4) 0.2785(4) 0.7950(3) 0.0481 1.0000 Uani . . . . . .
C9 C 0.4962(4) 0.2601(5) 0.8467(3) 0.0544 1.0000 Uani . . . . . .
C10 C 0.4452(5) 0.1440(5) 0.8850(4) 0.0604 1.0000 Uani . . . . . .
C11 C 0.5200(5) 0.0516(5) 0.8665(4) 0.0593 1.0000 Uani . . . . . .
C12 C 0.6372(5) 0.0616(5) 0.8151(3) 0.0588 1.0000 Uani . . . . . .
C13 C 0.6881(5) 0.1765(5) 0.7791(4) 0.0591 1.0000 Uani . U . . . .
C14 C 0.3159(5) 0.1278(6) 0.9363(4) 0.0804 1.0000 Uani . . . . . .
C15 C 0.2015(4) 0.4480(4) 0.5698(3) 0.0466 1.0000 Uani . . . . . .
C16 C 0.0942(4) 0.4583(5) 0.6364(4) 0.0525 1.0000 Uani . . . . . .
C17 C 0.1363(4) 0.5456(5) 0.7442(4) 0.0525 1.0000 Uani . . . . . .
C18 C 0.2772(4) 0.6256(5) 0.7887(3) 0.0554 1.0000 Uani . . . . . .
C19 C 0.3773(4) 0.6096(4) 0.7168(3) 0.0482 1.0000 Uani . . . . . .
C20 C 0.3404(5) -0.0240(5) 0.5808(4) 0.0628 1.0000 Uani . . . . . .
C21 C 0.2638(5) -0.1363(5) 0.6059(4) 0.0647 1.0000 Uani . . . . . .
C22 C 0.1325(5) -0.1371(5) 0.6357(4) 0.0667 1.0000 Uani . . . . . .
C23 C 0.0938(5) -0.0259(5) 0.6367(4) 0.0702 1.0000 Uani . . . . . .
C24 C 0.1779(5) 0.0829(5) 0.6088(4) 0.0695 1.0000 Uani . . . . . .
H31 H 0.9542 0.8686 0.8556 0.0501 1.0000 Uiso R . . . . .
H32 H 0.3657 0.2361 0.4093 0.0573 1.0000 Uiso R . . . . .
H41 H 1.0697 0.8856 1.0138 0.0567 1.0000 Uiso R . . . . .
H51 H 1.0010 0.6831 1.0619 0.0560 1.0000 Uiso R . . . . .
H61 H 0.8220 0.4640 0.9472 0.0520 1.0000 Uiso R . . . . .
H111 H 0.4885 -0.0291 0.8897 0.0716 1.0000 Uiso R . . . . .
H121 H 0.6803 -0.0115 0.8050 0.0711 1.0000 Uiso R . . . . .
H141 H 0.2424 0.1240 0.8849 0.1211 1.0000 Uiso R . . . . .
H142 H 0.2936 0.0345 0.9466 0.1212 1.0000 Uiso R . . . . .
H143 H 0.3442 0.2161 1.0057 0.1211 1.0000 Uiso R . . . . .
H151 H 0.1736 0.3852 0.4925 0.0558 1.0000 Uiso R . . . . .
H161 H -0.0044 0.4048 0.6045 0.0636 1.0000 Uiso R . . . . .
H171 H 0.0686 0.5491 0.7893 0.0632 1.0000 Uiso R . . . . .
H181 H 0.3068 0.6898 0.8647 0.0673 1.0000 Uiso R . . . . .
H191 H 0.4746 0.6625 0.7459 0.0584 1.0000 Uiso R . . . . .
H201 H 0.4288 -0.0249 0.5613 0.0765 1.0000 Uiso R . . . . .
H211 H 0.2943 -0.2115 0.6035 0.0784 1.0000 Uiso R . . . . .
H221 H 0.0733 -0.2133 0.6544 0.0803 1.0000 Uiso R . . . . .
H231 H 0.0057 -0.0222 0.6579 0.0852 1.0000 Uiso R . . . . .
H241 H 0.1494 0.1608 0.6110 0.0836 1.0000 Uiso R . . . . .
H242 H 0.6371 0.3912 0.6981 0.0570 1.0000 Uiso R . . . . .
H243 H 0.4269 0.2267 0.5025 0.0575 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 2_666 Co1 . O3 2_666 90.42(9) yes
N2 2_666 Co1 . O1 2_666 88.18(10) yes
O3 2_666 Co1 . O1 2_666 89.49(9) yes
N2 2_666 Co1 . O1 . 91.82(10) yes
O3 2_666 Co1 . O1 . 90.51(9) yes
O1 2_666 Co1 . O1 . 179.995 yes
N2 2_666 Co1 . O3 . 89.58(9) yes
O3 2_666 Co1 . O3 . 179.995 yes
O1 2_666 Co1 . O3 . 90.51(9) yes
O1 . Co1 . O3 . 89.49(9) yes
N2 2_666 Co1 . N2 . 179.995 yes
O3 2_666 Co1 . N2 . 89.58(9) yes
O1 2_666 Co1 . N2 . 91.82(9) yes
O1 . Co1 . N2 . 88.18(9) yes
O3 . Co1 . N2 . 90.42(9) yes
Co1 . O1 . C1 . 131.0(2) yes
Co1 . O3 . H32 . 101.5 no
Co1 . O3 . H243 . 130.5 no
H32 . O3 . H243 . 120.1 no
Co1 . N2 . C15 . 120.4(2) yes
Co1 . N2 . C19 . 121.5(2) yes
C15 . N2 . C19 . 118.2(3) yes
C7 . N3 . C8 . 121.8(3) yes
C7 . N3 . H242 . 118.2 no
C8 . N3 . H242 . 120.0 no
C20 . N4 . C24 . 113.5(4) yes
O1 . C1 . O2 . 123.7(3) yes
O1 . C1 . C2 . 117.6(3) yes
O2 . C1 . C2 . 118.6(3) yes
C1 . C2 . C3 . 117.3(3) yes
C1 . C2 . C7 . 124.4(3) yes
C3 . C2 . C7 . 118.2(3) yes
C2 . C3 . C4 . 122.8(4) yes
C2 . C3 . H31 . 119.3 no
C4 . C3 . H31 . 117.9 no
C3 . C4 . C5 . 118.4(4) yes
C3 . C4 . H41 . 120.6 no
C5 . C4 . H41 . 121.0 no
C4 . C5 . C6 . 120.6(4) yes
C4 . C5 . H51 . 119.2 no
C6 . C5 . H51 . 120.2 no
C5 . C6 . C7 . 121.4(4) yes
C5 . C6 . H61 . 119.5 no
C7 . C6 . H61 . 119.1 no
C2 . C7 . C6 . 118.7(3) yes
C2 . C7 . N3 . 120.6(3) yes
C6 . C7 . N3 . 120.7(3) yes
N3 . C8 . C9 . 120.5(3) yes
N3 . C8 . C13 . 120.9(4) yes
C9 . C8 . C13 . 118.6(4) yes
Cl1 . C9 . C8 . 117.4(3) yes
Cl1 . C9 . C10 . 121.0(3) yes
C8 . C9 . C10 . 121.6(4) yes
C9 . C10 . C11 . 115.7(4) yes
C9 . C10 . C14 . 119.4(4) yes
C11 . C10 . C14 . 124.9(4) yes
C10 . C11 . C12 . 125.6(4) yes
C10 . C11 . H111 . 118.6 no
C12 . C11 . H111 . 115.8 no
C11 . C12 . C13 . 118.5(4) yes
C11 . C12 . H121 . 118.5 no
C13 . C12 . H121 . 123.0 no
C8 . C13 . C12 . 119.8(4) yes
C8 . C13 . Cl2 . 120.2(3) yes
C12 . C13 . Cl2 . 119.9(3) yes
C10 . C14 . H141 . 106.5 no
C10 . C14 . H142 . 105.2 no
H141 . C14 . H142 . 112.9 no
C10 . C14 . H143 . 104.6 no
H141 . C14 . H143 . 113.2 no
H142 . C14 . H143 . 113.4 no
N2 . C15 . C16 . 122.6(4) yes
N2 . C15 . H151 . 118.3 no
C16 . C15 . H151 . 119.1 no
C15 . C16 . C17 . 117.8(4) yes
C15 . C16 . H161 . 120.4 no
C17 . C16 . H161 . 121.8 no
C16 . C17 . C18 . 121.5(4) yes
C16 . C17 . H171 . 118.9 no
C18 . C17 . H171 . 119.6 no
C17 . C18 . C19 . 117.2(4) yes
C17 . C18 . H181 . 121.4 no
C19 . C18 . H181 . 121.4 no
C18 . C19 . N2 . 122.7(4) yes
C18 . C19 . H191 . 118.5 no
N2 . C19 . H191 . 118.8 no
N4 . C20 . C21 . 128.0(4) yes
N4 . C20 . H201 . 116.1 no
C21 . C20 . H201 . 115.9 no
C20 . C21 . C22 . 117.0(4) yes
C20 . C21 . H211 . 122.8 no
C22 . C21 . H211 . 120.2 no
C21 . C22 . C23 . 117.3(4) yes
C21 . C22 . H221 . 121.2 no
C23 . C22 . H221 . 121.5 no
C22 . C23 . C24 . 121.7(5) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 118.8 no
C23 . C24 . N4 . 122.5(4) yes
C23 . C24 . H241 . 120.4 no
N4 . C24 . H241 . 117.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . N2 2_666 2.201(3) yes
Co1 . O3 2_666 2.097(2) yes
Co1 . O1 2_666 2.094(2) yes
Co1 . O1 . 2.094(2) yes
Co1 . O3 . 2.097(2) yes
Co1 . N2 . 2.201(3) yes
O1 . C1 . 1.271(4) yes
O2 . C1 . 1.238(4) yes
O3 . H32 . 0.818 no
O3 . H243 . 0.799 no
N2 . C15 . 1.309(4) yes
N2 . C19 . 1.320(4) yes
N3 . C7 . 1.367(4) yes
N3 . C8 . 1.413(5) yes
N3 . H242 . 0.867 no
N4 . C20 . 1.304(5) yes
N4 . C24 . 1.343(5) yes
Cl1 . C9 . 1.738(4) yes
Cl2 . C13 . 1.690(4) yes
C1 . C2 . 1.494(5) yes
C2 . C3 . 1.389(5) yes
C2 . C7 . 1.398(5) yes
C3 . C4 . 1.364(5) yes
C3 . H31 . 0.926 no
C4 . C5 . 1.374(5) yes
C4 . H41 . 0.921 no
C5 . C6 . 1.370(5) yes
C5 . H51 . 0.930 no
C6 . C7 . 1.384(5) yes
C6 . H61 . 0.920 no
C8 . C9 . 1.398(5) yes
C8 . C13 . 1.410(5) yes
C9 . C10 . 1.417(6) yes
C10 . C11 . 1.356(6) yes
C10 . C14 . 1.462(5) yes
C11 . C12 . 1.361(5) yes
C11 . H111 . 0.952 no
C12 . C13 . 1.387(6) yes
C12 . H121 . 0.958 no
C14 . H141 . 0.963 no
C14 . H142 . 0.977 no
C14 . H143 . 0.972 no
C15 . C16 . 1.409(5) yes
C15 . H151 . 0.953 no
C16 . C17 . 1.330(5) yes
C16 . H161 . 0.947 no
C17 . C18 . 1.354(5) yes
C17 . H171 . 0.912 no
C18 . C19 . 1.403(5) yes
C18 . H181 . 0.943 no
C19 . H191 . 0.929 no
C20 . C21 . 1.323(6) yes
C20 . H201 . 0.928 no
C21 . C22 . 1.377(6) yes
C21 . H211 . 0.914 no
C22 . C23 . 1.323(6) yes
C22 . H221 . 0.934 no
C23 . C24 . 1.344(6) yes
C23 . H231 . 0.938 no
C24 . H241 . 0.929 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O3 . H32 . O2 2_666 163 0.82 1.84 2.636(6) yes
O3 . H32 . C1 2_666 137 0.82 2.52 3.160(6) yes
C12 . H121 . O2 1_545 156 0.96 2.54 3.443(6) yes
N3 . H242 . O1 . 132 0.87 1.97 2.631(6) yes
O3 . H243 . N4 . 150 0.80 2.13 2.855(6) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
-2 0 2 x .
-3 1 2 x .
-4 2 3 x .
-2 1 2 x .
-2 1 1 x .
-4 1 3 x .
-3 2 2 x .
-3 1 3 x .
-4 0 2 x .
