#------------------------------------------------------------------------------
#$Date: 2020-12-29 21:58:48 +0200 (Tue, 29 Dec 2020) $
#$Revision: 260194 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/07/4350783.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_4350783
loop_
_publ_author_name
'Rajak, Sanil'
Chair,Khaoula
'Rana, Love Karan'
'Kaur, Prabhjyot'
'Maris, Thierry'
'Duong, Adam'
_publ_section_title
;
 Amidine/Amidinate Cobalt Complexes: One-Pot Synthesis, Mechanism, and
 Photocatalytic Application for Hydrogen Production
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              14910
_journal_page_last               14919
_journal_paper_doi               10.1021/acs.inorgchem.0c01495
_journal_volume                  59
_journal_year                    2020
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_sum            'C24 H32 Cl2 Co N16 O10'
_chemical_formula_weight         834.49
_chemical_name_systematic
; 
 bis(acetonitrile)-diaqua-bis[6-(pyridin-4-yl)-1,3,5-triazine-2,4-diamine]
-cobalt  diperchlorate acetonitrile solvate 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.942(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5878(6)
_cell_length_b                   7.4968(4)
_cell_length_c                   21.0318(11)
_cell_measurement_reflns_used    2898
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.78
_cell_measurement_theta_min      4.06
_cell_volume                     1793.85(16)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Micro source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            28224
_diffrn_reflns_theta_full        67.78
_diffrn_reflns_theta_max         67.78
_diffrn_reflns_theta_min         4.06
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    5.783
_exptl_absorpt_correction_T_max  0.7900
_exptl_absorpt_correction_T_min  0.6100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3220
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                2036
_reflns_number_total             3220
_cod_data_source_file            jw1223.cif
_cod_data_source_block           jw1223
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'Y' was changed to 'y' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (46 times).

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (29 times).

data item '_geom_torsion_publ_flag' value 'Y' was changed to 'y' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (38 times).

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4350783
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.0000 0.5000 0.0247(2) Uani 1 2 d S . .
N1 N 0.5111(2) 0.2398(4) 0.44551(13) 0.0272(7) Uani 1 1 d . . .
C1 C 0.6177(3) 0.3071(5) 0.44204(16) 0.0289(8) Uani 1 1 d . . .
H1 H 0.6851 0.2530 0.4674 0.035 Uiso 1 1 calc R . .
C2 C 0.6337(3) 0.4491(4) 0.40391(16) 0.0285(8) Uani 1 1 d . . .
H2 H 0.7109 0.4882 0.4017 0.034 Uiso 1 1 calc R . .
C3 C 0.5367(3) 0.5359(4) 0.36839(15) 0.0260(8) Uani 1 1 d . . .
C4 C 0.4258(3) 0.4708(5) 0.37268(16) 0.0284(8) Uani 1 1 d . . .
H4 H 0.3569 0.5274 0.3498 0.034 Uiso 1 1 calc R . .
C5 C 0.4175(3) 0.3234(5) 0.41052(16) 0.0296(8) Uani 1 1 d . . .
H5 H 0.3415 0.2782 0.4120 0.035 Uiso 1 1 calc R . .
C6 C 0.5541(3) 0.6912(4) 0.32752(15) 0.0250(8) Uani 1 1 d . . .
N7 N 0.6528(2) 0.6903(4) 0.30334(13) 0.0254(6) Uani 1 1 d . . .
C8 C 0.6676(3) 0.8378(4) 0.26814(16) 0.0267(8) Uani 1 1 d . . .
N9 N 0.5938(2) 0.9780(4) 0.25788(13) 0.0282(6) Uani 1 1 d . . .
C10 C 0.4964(3) 0.9591(5) 0.28305(16) 0.0286(8) Uani 1 1 d . . .
N11 N 0.4727(2) 0.8183(4) 0.31920(13) 0.0266(6) Uani 1 1 d . . .
N12 N 0.7647(2) 0.8427(4) 0.24302(13) 0.0315(7) Uani 1 1 d . . .
H12A H 0.7792 0.9360 0.2204 0.038 Uiso 1 1 calc R . .
H12B H 0.8143 0.7527 0.2490 0.038 Uiso 1 1 calc R . .
N13 N 0.4158(2) 1.0876(4) 0.27237(14) 0.0356(8) Uani 1 1 d . . .
H13A H 0.4271 1.1817 0.2493 0.043 Uiso 1 1 calc R . .
H13B H 0.3511 1.0784 0.2883 0.043 Uiso 1 1 calc R . .
N14 N 0.6512(2) -0.1000(4) 0.46448(13) 0.0281(7) Uani 1 1 d . . .
C15 C 0.7407(3) -0.1116(5) 0.45033(16) 0.0279(8) Uani 1 1 d . . .
C16 C 0.8549(3) -0.1209(5) 0.43174(19) 0.0411(10) Uani 1 1 d . . .
H16A H 0.8502 -0.1992 0.3940 0.062 Uiso 1 1 calc R . .
H16B H 0.9127 -0.1686 0.4678 0.062 Uiso 1 1 calc R . .
H16C H 0.8789 -0.0011 0.4208 0.062 Uiso 1 1 calc R . .
O17 O 0.38192(19) -0.1107(3) 0.42614(11) 0.0289(6) Uani 1 1 d D . .
H17A H 0.408(3) -0.137(5) 0.3859(8) 0.043 Uiso 1 1 d D . .
H17B H 0.3010(10) -0.071(4) 0.4205(17) 0.043 Uiso 1 1 d D . .
N18 N 0.5816(3) 0.8373(5) 0.05710(19) 0.0589(11) Uani 1 1 d . . .
C19 C 0.5116(4) 0.9184(6) 0.0752(2) 0.0494(11) Uani 1 1 d . . .
C20 C 0.4191(4) 1.0246(6) 0.0956(2) 0.0691(14) Uani 1 1 d . . .
H20A H 0.4544 1.1264 0.1214 0.104 Uiso 1 1 calc R . .
H20B H 0.3762 0.9506 0.1217 0.104 Uiso 1 1 calc R . .
H20C H 0.3646 1.0681 0.0573 0.104 Uiso 1 1 calc R . .
Cl21 Cl 0.39185(7) 0.51950(13) 0.16275(4) 0.0382(2) Uani 1 1 d D A 1
O22 O 0.3544(2) 0.4947(4) 0.09427(11) 0.0454(7) Uani 1 1 d D A 1
O23 O 0.3088(3) 0.4331(6) 0.19588(17) 0.0694(16) Uani 0.827(7) 1 d PD A 1
O24 O 0.4978(3) 0.4322(8) 0.18570(19) 0.101(2) Uani 0.827(7) 1 d PD A 1
O25 O 0.3902(8) 0.6982(6) 0.1767(2) 0.136(3) Uani 0.827(7) 1 d P A 1
O26 O 0.5031(10) 0.615(2) 0.1701(7) 0.033(5) Uiso 0.173(7) 1 d PD A 2
O27 O 0.3183(13) 0.645(2) 0.1833(9) 0.043(5) Uiso 0.173(7) 1 d PD A 2
O28 O 0.405(3) 0.373(3) 0.2029(12) 0.119(11) Uiso 0.173(7) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O17 Co1 O17 180.0 3_656 . y
O17 Co1 N1 91.91(10) 3_656 3_656 y
O17 Co1 N1 88.09(10) . 3_656 y
O17 Co1 N1 88.09(10) 3_656 . y
O17 Co1 N1 91.91(10) . . y
N1 Co1 N1 180.00(12) 3_656 . y
O17 Co1 N14 86.21(9) 3_656 . y
O17 Co1 N14 93.79(9) . . y
N1 Co1 N14 91.63(10) 3_656 . y
N1 Co1 N14 88.37(10) . . y
O17 Co1 N14 93.79(9) 3_656 3_656 y
O17 Co1 N14 86.21(9) . 3_656 y
N1 Co1 N14 88.37(10) 3_656 3_656 y
N1 Co1 N14 91.63(10) . 3_656 y
N14 Co1 N14 179.999(2) . 3_656 y
C5 N1 C1 116.6(3) . . y
C5 N1 Co1 124.0(2) . . y
C1 N1 Co1 119.3(2) . . y
N1 C1 C2 123.5(3) . . y
C1 C2 C3 119.6(3) . . y
C2 C3 C4 117.6(3) . . y
C2 C3 C6 119.6(3) . . y
C4 C3 C6 122.7(3) . . y
C5 C4 C3 119.0(3) . . y
N1 C5 C4 123.7(3) . . y
N11 C6 N7 126.2(3) . . y
N11 C6 C3 117.9(3) . . y
N7 C6 C3 115.9(3) . . y
C6 N7 C8 114.2(3) . . y
N12 C8 N9 118.3(3) . . y
N12 C8 N7 116.3(3) . . y
N9 C8 N7 125.4(3) . . y
C10 N9 C8 114.3(3) . . y
N13 C10 N9 118.2(3) . . y
N13 C10 N11 116.5(3) . . y
N9 C10 N11 125.3(3) . . y
C6 N11 C10 114.6(3) . . y
C15 N14 Co1 163.0(3) . . y
N14 C15 C16 178.3(4) . . y
N18 C19 C20 177.5(5) . . y
O25 Cl21 O24 115.5(4) . . y
O25 Cl21 O22 109.1(2) . . y
O24 Cl21 O22 111.4(2) . . y
O25 Cl21 O23 107.3(4) . . y
O24 Cl21 O23 104.3(3) . . y
O22 Cl21 O23 108.87(18) . . y
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 O17 2.041(2) 3_656 y
Co1 O17 2.041(2) . y
Co1 N1 2.149(3) 3_656 y
Co1 N1 2.149(3) . y
Co1 N14 2.165(3) . y
Co1 N14 2.165(3) 3_656 y
N1 C5 1.344(4) . y
N1 C1 1.349(4) . y
C1 C2 1.367(5) . y
C2 C3 1.388(4) . y
C3 C4 1.394(4) . y
C3 C6 1.483(4) . y
C4 C5 1.376(5) . y
C6 N11 1.329(4) . y
C6 N7 1.336(4) . y
N7 C8 1.360(4) . y
C8 N12 1.330(4) . y
C8 N9 1.347(4) . y
N9 C10 1.342(4) . y
C10 N13 1.331(4) . y
C10 N11 1.359(4) . y
N14 C15 1.135(4) . y
C15 C16 1.451(5) . y
N18 C19 1.135(5) . y
C19 C20 1.464(6) . y
Cl21 O25 1.372(4) . y
Cl21 O24 1.394(4) . y
Cl21 O22 1.435(2) . y
Cl21 O23 1.444(3) . y
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N12 H12A N7 0.88 2.16 3.002(4) 160.6 2_655
N12 H12B N9 0.88 2.34 3.191(4) 163.8 2_645
N13 H13A O28 0.88 1.73 2.580(15) 162.9 1_565
N13 H13A O24 0.88 2.53 3.400(7) 169.6 1_565
N13 H13B O23 0.88 2.23 3.036(5) 152.6 2
N13 H13B O27 0.88 2.21 3.061(16) 161.3 2
O17 H17A N11 0.97(2) 1.75(3) 2.711(3) 173(3) 1_545
O17 H17B O22 0.97(2) 1.84(3) 2.803(3) 176(3) 2_545
O17 H17B O23 0.97(2) 2.54(3) 3.070(4) 115(2) 2_545
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O17 Co1 N1 C5 -136.4(3) 3_656 . . . y
O17 Co1 N1 C5 43.6(3) . . . . y
N14 Co1 N1 C5 137.4(3) . . . . y
N14 Co1 N1 C5 -42.6(3) 3_656 . . . y
O17 Co1 N1 C1 48.0(2) 3_656 . . . y
O17 Co1 N1 C1 -132.0(2) . . . . y
N14 Co1 N1 C1 -38.3(2) . . . . y
N14 Co1 N1 C1 141.7(2) 3_656 . . . y
C5 N1 C1 C2 -2.1(5) . . . . y
Co1 N1 C1 C2 173.8(3) . . . . y
N1 C1 C2 C3 2.8(5) . . . . y
C1 C2 C3 C4 -1.0(5) . . . . y
C1 C2 C3 C6 179.4(3) . . . . y
C2 C3 C4 C5 -1.2(5) . . . . y
C6 C3 C4 C5 178.4(3) . . . . y
C1 N1 C5 C4 -0.3(5) . . . . y
Co1 N1 C5 C4 -176.0(3) . . . . y
C3 C4 C5 N1 1.9(5) . . . . y
C2 C3 C6 N11 -148.9(3) . . . . y
C4 C3 C6 N11 31.5(5) . . . . y
C2 C3 C6 N7 30.0(4) . . . . y
C4 C3 C6 N7 -149.6(3) . . . . y
N11 C6 N7 C8 1.1(5) . . . . y
C3 C6 N7 C8 -177.7(3) . . . . y
C6 N7 C8 N12 -179.9(3) . . . . y
C6 N7 C8 N9 1.2(5) . . . . y
N12 C8 N9 C10 177.9(3) . . . . y
N7 C8 N9 C10 -3.3(5) . . . . y
C8 N9 C10 N13 -176.7(3) . . . . y
C8 N9 C10 N11 3.5(5) . . . . y
N7 C6 N11 C10 -0.9(5) . . . . y
C3 C6 N11 C10 177.9(3) . . . . y
N13 C10 N11 C6 178.6(3) . . . . y
N9 C10 N11 C6 -1.6(5) . . . . y
O17 Co1 N14 C15 -41.0(9) 3_656 . . . y
O17 Co1 N14 C15 139.0(9) . . . . y
N1 Co1 N14 C15 -132.8(9) 3_656 . . . y
N1 Co1 N14 C15 47.2(9) . . . . y

_cod_database_fobs_code 4350783
