#------------------------------------------------------------------------------
#$Date: 2023-08-12 01:57:53 +0300 (Sat, 12 Aug 2023) $
#$Revision: 285634 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/37/7713735.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_7713735
loop_
_publ_author_name
'Yadav, Abhishek Kumar'
'Rajak, Richa'
'Ghule, Vikas'
'Dharavath, Srinivas'
_publ_section_title
;
 Energetic coordination compounds: self-assembled from the nitrogen-rich
 energetic C-C bonded pyrazole and triazole
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02410E
_journal_year                    2023
_chemical_formula_moiety         'C10 H20 Co2 N14 O10, 2(N O3)'
_chemical_formula_sum            'C10 H20 Co2 N16 O16'
_chemical_formula_weight         738.28
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-03-24
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-04-24 deposited with the CCDC.	2023-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                94.197(14)
_cell_angle_beta                 108.760(13)
_cell_angle_gamma                116.565(12)
_cell_formula_units_Z            1
_cell_length_a                   8.822(4)
_cell_length_b                   9.267(4)
_cell_length_c                   9.384(4)
_cell_measurement_reflns_used    4117
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.54
_cell_volume                     628.0(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_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  0.0646
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11056
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.456
_diffrn_reflns_theta_min         2.371
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4780
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1411 before and 0.0778 after correction.
The Ratio of minimum to maximum transmission is 0.6410.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       block
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0567
_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)+(0.1034P)²+0.1019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2473
_reflns_number_total             3130
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02410e2.cif
_cod_data_source_block           30auge_o_0m_a
_cod_database_code               7713735
_shelx_shelxl_version_number     2018/3
_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_max   0.870
_shelx_estimated_absorpt_t_min   0.847
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B), O2(H2A,H2B), O1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C1(H1)
2.c X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 1.01251(6) 0.63333(5) 0.34506(5) 0.01416(19) Uani 1 1 d . . . . .
O3 O 0.8480(3) 0.6724(3) 0.1434(3) 0.0187(5) Uani 1 1 d . . . . .
H3A H 0.802687 0.728146 0.171467 0.028 Uiso 1 1 d R U . . .
H3B H 0.753858 0.579077 0.086637 0.028 Uiso 1 1 d R U . . .
O2 O 1.0603(3) 0.8524(3) 0.4813(3) 0.0209(5) Uani 1 1 d . . . . .
H2A H 1.175609 0.922091 0.521622 0.031 Uiso 1 1 d R U . . .
H2B H 1.032067 0.830561 0.558559 0.031 Uiso 1 1 d R U . . .
O8 O 0.5869(3) 0.1897(3) 0.0722(3) 0.0202(5) Uani 1 1 d . . . . .
O4 O 0.2164(3) 0.1925(3) 0.3975(3) 0.0226(6) Uani 1 1 d . . . . .
O5 O 0.2291(3) 0.3400(3) 0.2267(3) 0.0239(6) Uani 1 1 d . . . . .
O6 O 0.5550(4) 0.3642(3) -0.0602(3) 0.0236(6) Uani 1 1 d . . . . .
O1 O 0.9513(3) 0.4260(3) 0.1861(3) 0.0225(6) Uani 1 1 d . . . . .
H1A H 0.843000 0.347360 0.167150 0.034 Uiso 1 1 d R U . . .
H1B H 1.021551 0.387743 0.228157 0.034 Uiso 1 1 d R U . . .
O7 O 0.3145(3) 0.1305(3) -0.0886(3) 0.0220(6) Uani 1 1 d . . . . .
N2 N 0.7769(4) 0.3917(3) 0.4911(3) 0.0142(6) Uani 1 1 d . . . . .
N6 N 0.7519(4) 0.2167(3) 0.6939(3) 0.0150(6) Uani 1 1 d . . . . .
N1 N 0.7769(4) 0.4887(3) 0.3884(3) 0.0143(6) Uani 1 1 d . . . . .
N3 N 0.3018(4) 0.2896(4) 0.3325(3) 0.0166(6) Uani 1 1 d . . . . .
N8 N 0.4866(4) 0.2298(4) -0.0249(3) 0.0181(6) Uani 1 1 d . . . . .
N5 N 0.5191(4) 0.0385(4) 0.7380(3) 0.0180(6) Uani 1 1 d . . . . .
H5 H 0.456214 -0.036688 0.779267 0.022 Uiso 1 1 calc R U . . .
N4 N 0.4420(4) 0.0960(3) 0.6190(3) 0.0163(6) Uani 1 1 d . . . . .
N7 N 0.8156(4) 0.0814(4) 0.8941(4) 0.0226(7) Uani 1 1 d . . . . .
H7A H 0.934557 0.132023 0.914934 0.027 Uiso 1 1 calc R U . . .
H7B H 0.770377 0.010287 0.946604 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5896(4) 0.2027(4) 0.5979(4) 0.0150(6) Uani 1 1 d . . . . .
C3 C 0.6054(4) 0.3051(4) 0.4879(4) 0.0141(6) Uani 1 1 d . . . . .
C1 C 0.6061(4) 0.4635(4) 0.3198(4) 0.0164(7) Uani 1 1 d . . . . .
H1 H 0.568244 0.515978 0.243582 0.020 Uiso 1 1 calc R U . . .
C2 C 0.4921(4) 0.3470(4) 0.3786(4) 0.0141(6) Uani 1 1 d . . . . .
C5 C 0.7025(5) 0.1127(4) 0.7819(4) 0.0175(7) Uani 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'
Co Co 0.3494 0.9721 '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'
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 Co1 O3 89.31(10) . . ?
O2 Co1 N2 97.01(11) . 2_766 ?
O1 Co1 O3 83.61(10) . . ?
O1 Co1 O2 172.79(10) . . ?
O1 Co1 N2 89.50(11) . 2_766 ?
O1 Co1 N6 91.19(11) . 2_766 ?
O1 Co1 N1 90.45(11) . . ?
N2 Co1 O3 163.85(10) 2_766 . ?
N6 Co1 O3 89.48(10) 2_766 . ?
N6 Co1 O2 87.38(11) 2_766 . ?
N6 Co1 N2 76.04(11) 2_766 2_766 ?
N6 Co1 N1 178.34(11) 2_766 . ?
N1 Co1 O3 90.56(11) . . ?
N1 Co1 O2 90.96(10) . . ?
N1 Co1 N2 104.12(11) . 2_766 ?
Co1 O3 H3A 109.5 . . ?
Co1 O3 H3B 109.5 . . ?
H3A O3 H3B 104.3 . . ?
Co1 O2 H2A 109.3 . . ?
Co1 O2 H2B 109.3 . . ?
H2A O2 H2B 104.5 . . ?
Co1 O1 H1A 109.4 . . ?
Co1 O1 H1B 109.3 . . ?
H1A O1 H1B 104.4 . . ?
N1 N2 Co1 133.3(2) . 2_766 ?
C3 N2 Co1 117.2(2) . 2_766 ?
C3 N2 N1 109.3(3) . . ?
C4 N6 Co1 117.0(2) . 2_766 ?
C5 N6 Co1 138.8(2) . 2_766 ?
C5 N6 C4 103.9(3) . . ?
N2 N1 Co1 122.2(2) . . ?
C1 N1 Co1 129.2(2) . . ?
C1 N1 N2 108.4(3) . . ?
O4 N3 O5 123.5(3) . . ?
O4 N3 C2 119.1(3) . . ?
O5 N3 C2 117.5(3) . . ?
O8 N8 O7 119.2(3) . . ?
O6 N8 O8 120.8(3) . . ?
O6 N8 O7 119.9(3) . . ?
N4 N5 H5 124.6 . . ?
C5 N5 H5 124.6 . . ?
C5 N5 N4 110.8(3) . . ?
C4 N4 N5 101.5(3) . . ?
H7A N7 H7B 120.0 . . ?
C5 N7 H7A 120.0 . . ?
C5 N7 H7B 120.0 . . ?
N6 C4 C3 115.1(3) . . ?
N4 C4 N6 114.7(3) . . ?
N4 C4 C3 130.2(3) . . ?
N2 C3 C4 114.5(3) . . ?
N2 C3 C2 107.5(3) . . ?
C2 C3 C4 137.9(3) . . ?
N1 C1 H1 125.6 . . ?
N1 C1 C2 108.7(3) . . ?
C2 C1 H1 125.6 . . ?
C3 C2 N3 129.4(3) . . ?
C3 C2 C1 106.0(3) . . ?
C1 C2 N3 124.6(3) . . ?
N6 C5 N5 109.1(3) . . ?
N6 C5 N7 126.3(3) . . ?
N5 C5 N7 124.6(3) . . ?
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 2.150(2) . ?
Co1 O2 2.107(3) . ?
Co1 O1 2.085(3) . ?
Co1 N2 2.115(3) 2_766 ?
Co1 N6 2.089(3) 2_766 ?
Co1 N1 2.101(3) . ?
O3 H3A 0.8529 . ?
O3 H3B 0.8527 . ?
O2 H2A 0.8506 . ?
O2 H2B 0.8497 . ?
O8 N8 1.255(4) . ?
O4 N3 1.233(4) . ?
O5 N3 1.241(4) . ?
O6 N8 1.242(4) . ?
O1 H1A 0.8512 . ?
O1 H1B 0.8512 . ?
O7 N8 1.263(4) . ?
N2 N1 1.365(4) . ?
N2 C3 1.347(4) . ?
N6 C4 1.366(4) . ?
N6 C5 1.331(4) . ?
N1 C1 1.334(4) . ?
N3 C2 1.410(4) . ?
N5 H5 0.8800 . ?
N5 N4 1.385(4) . ?
N5 C5 1.340(4) . ?
N4 C4 1.325(4) . ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N7 C5 1.348(5) . ?
C4 C3 1.451(5) . ?
C3 C2 1.396(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.398(5) . ?
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
Co1 N2 N1 Co1 8.7(4) 2_766 . . . ?
Co1 N2 N1 C1 -175.5(2) 2_766 . . . ?
Co1 N2 C3 C4 -1.1(4) 2_766 . . . ?
Co1 N2 C3 C2 176.7(2) 2_766 . . . ?
Co1 N6 C4 N4 174.9(2) 2_766 . . . ?
Co1 N6 C4 C3 -4.5(4) 2_766 . . . ?
Co1 N6 C5 N5 -172.7(3) 2_766 . . . ?
Co1 N6 C5 N7 5.4(6) 2_766 . . . ?
Co1 N1 C1 C2 175.2(2) . . . . ?
O4 N3 C2 C3 3.0(5) . . . . ?
O4 N3 C2 C1 -176.6(3) . . . . ?
O5 N3 C2 C3 -176.8(3) . . . . ?
O5 N3 C2 C1 3.7(5) . . . . ?
N2 N1 C1 C2 -0.2(4) . . . . ?
N2 C3 C2 N3 179.7(3) . . . . ?
N2 C3 C2 C1 -0.7(4) . . . . ?
N6 C4 C3 N2 3.6(4) . . . . ?
N6 C4 C3 C2 -173.3(4) . . . . ?
N1 N2 C3 C4 -177.3(3) . . . . ?
N1 N2 C3 C2 0.6(4) . . . . ?
N1 C1 C2 N3 -179.8(3) . . . . ?
N1 C1 C2 C3 0.5(4) . . . . ?
N5 N4 C4 N6 -0.2(4) . . . . ?
N5 N4 C4 C3 179.0(3) . . . . ?
N4 N5 C5 N6 -1.2(4) . . . . ?
N4 N5 C5 N7 -179.4(3) . . . . ?
N4 C4 C3 N2 -175.6(3) . . . . ?
N4 C4 C3 C2 7.4(7) . . . . ?
C4 N6 C5 N5 1.0(4) . . . . ?
C4 N6 C5 N7 179.1(3) . . . . ?
C4 C3 C2 N3 -3.2(7) . . . . ?
C4 C3 C2 C1 176.4(4) . . . . ?
C3 N2 N1 Co1 -176.0(2) . . . . ?
C3 N2 N1 C1 -0.2(4) . . . . ?
C5 N6 C4 N4 -0.5(4) . . . . ?
C5 N6 C4 C3 -179.9(3) . . . . ?
C5 N5 N4 C4 0.9(4) . . . . ?
