#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:37:33 +0300 (Fri, 05 May 2023) $
#$Revision: 283335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712042.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_7712042
loop_
_publ_author_name
'Xie, Hao-Hui'
'Wang, Qin'
'Weng, Jiao-Lin'
'Yan, Yun-Fan'
'Bian, Hong-Yi'
'Huang, Ying'
'Zheng, Fa-Kun'
'Qiu, Ren-Hui'
'Xu, Jian-Gang'
_publ_section_title
;
 Coordination polymerization of nitrogen-rich linkers and dicyanamide
 anions toward energetic coordination polymers with low sensitivities.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              818
_journal_page_last               824
_journal_paper_doi               10.1039/d2dt03180a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C8 H10 Co N16, H2 O'
_chemical_formula_sum            'C8 H12 Co N16 O'
_chemical_formula_weight         407.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.687(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3406(4)
_cell_length_b                   15.4425(7)
_cell_length_c                   14.6670(9)
_cell_measurement_reflns_used    6849
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      28.8880
_cell_measurement_theta_min      1.9330
_cell_volume                     1622.02(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  30.00   0.50    0.61    --  -11.30 -99.00-150.00   60
  2  ω    -11.00  14.00   0.50    0.61    --  -11.30 -99.00-180.00   50
  3  ω     -8.00  22.00   0.50    0.61    --  -11.30 -99.00-120.00   60
  4  ω     -6.00  29.00   0.50    0.61    --  -11.30 -99.00  30.00   70
  5  ω    -59.00  34.00   0.50    0.61    --   10.52 -58.00   3.00  186
  6  ω     19.00  84.00   0.50    0.61    --   10.52  58.00 144.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0416696000
_diffrn_orient_matrix_UB_12      -0.0085063000
_diffrn_orient_matrix_UB_13      0.0473744000
_diffrn_orient_matrix_UB_21      0.0610120000
_diffrn_orient_matrix_UB_22      -0.0303550000
_diffrn_orient_matrix_UB_23      -0.0141939000
_diffrn_orient_matrix_UB_31      0.0659997000
_diffrn_orient_matrix_UB_32      0.0334540000
_diffrn_orient_matrix_UB_33      -0.0008635000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10729
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.245
_diffrn_reflns_theta_min         1.940
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       needle
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0403
_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)+(0.0472P)²+1.7697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1036
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3095
_reflns_number_total             3544
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03180a2.cif
_cod_data_source_block           xhh-21203
_cod_depositor_comments
'Adding full bibliography for 7712042--7712045.cif.'
_cod_database_code               7712042
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H22A-H22B \\sim H22B-H22C
 with sigma of 0.02
 H24A-H24B \\sim H24B-H24C
 with sigma of 0.02
3.a X=CH2 refined with riding coordinates:
 N30(H30A,H30B), N25(H25A,H25B)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.361
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'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_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 0.57375(4) 0.48802(2) 0.22638(2) 0.01138(11) Uani 1 1 d . . . . .
N14 N 0.7442(3) 0.51823(13) 0.13075(15) 0.0146(4) Uani 1 1 d . . . . .
N24 N 0.5018(3) 0.75004(12) 0.30365(14) 0.0149(4) Uani 1 1 d . . . . .
N26 N 0.5544(3) 0.35509(12) 0.18361(14) 0.0135(4) Uani 1 1 d . . . . .
N16 N 1.3270(3) 0.50680(13) 0.11839(15) 0.0154(4) Uani 1 1 d . . . . .
N12 N 0.1491(3) 0.46367(14) 0.40727(15) 0.0170(4) Uani 1 1 d . . . . .
N11 N -0.1848(3) 0.47235(13) 0.33107(15) 0.0175(4) Uani 1 1 d . . . . .
N13 N 0.4007(3) 0.46283(13) 0.32064(15) 0.0167(4) Uani 1 1 d . . . . .
N29 N 0.4788(3) 0.23989(13) 0.09897(14) 0.0158(4) Uani 1 1 d . . . . .
N30 N 0.5570(3) 0.36467(13) 0.02142(15) 0.0189(5) Uani 1 1 d . . . . .
H30A H 0.594801 0.418891 0.025604 0.023 Uiso 1 1 calc R U . . .
H30B H 0.536856 0.337767 -0.032761 0.023 Uiso 1 1 calc R U . . .
N28 N 0.4712(3) 0.21933(13) 0.18873(15) 0.0203(5) Uani 1 1 d . . . . .
N15 N 1.0191(3) 0.57819(13) 0.08153(15) 0.0171(4) Uani 1 1 d . . . . .
N27 N 0.5166(3) 0.28805(13) 0.23789(15) 0.0178(4) Uani 1 1 d . . . . .
N21 N 0.5612(3) 0.62396(12) 0.25241(14) 0.0143(4) Uani 1 1 d . . . . .
N23 N 0.4816(3) 0.75716(13) 0.20967(15) 0.0184(4) Uani 1 1 d . . . . .
N22 N 0.5182(3) 0.68202(13) 0.18065(15) 0.0171(4) Uani 1 1 d . . . . .
N25 N 0.5874(3) 0.63808(14) 0.41648(15) 0.0216(5) Uani 1 1 d . . . . .
H25A H 0.622310 0.583889 0.427666 0.026 Uiso 1 1 calc R U . . .
H25B H 0.576641 0.672377 0.462924 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8770(3) 0.54415(14) 0.10962(16) 0.0127(5) Uani 1 1 d . . . . .
C21 C 0.5509(3) 0.66817(15) 0.32934(17) 0.0141(5) Uani 1 1 d . . . . .
C12 C 0.2771(3) 0.46346(14) 0.35746(16) 0.0130(5) Uani 1 1 d . . . . .
C23 C 0.5301(3) 0.32328(15) 0.09719(17) 0.0138(5) Uani 1 1 d . . . . .
C14 C 1.1797(3) 0.53748(14) 0.10287(16) 0.0125(5) Uani 1 1 d . . . . .
C11 C -0.0267(3) 0.46798(15) 0.36274(16) 0.0140(5) Uani 1 1 d . . . . .
C22 C 0.4640(4) 0.82330(16) 0.35989(18) 0.0206(5) Uani 1 1 d . . . . .
H22A H 0.582350 0.848552 0.393373 0.031 Uiso 1 1 calc DR U . . .
H22B H 0.392628 0.803322 0.405020 0.031 Uiso 1 1 calc DR U . . .
H22C H 0.391718 0.867142 0.318955 0.031 Uiso 1 1 calc DR U . . .
C24 C 0.4323(4) 0.17861(16) 0.02162(19) 0.0227(6) Uani 1 1 d . . . . .
H24A H 0.415045 0.120823 0.046051 0.034 Uiso 1 1 calc DR U . . .
H24B H 0.533842 0.176950 -0.011945 0.034 Uiso 1 1 calc DR U . . .
H24C H 0.316604 0.196879 -0.021185 0.034 Uiso 1 1 calc DR U . . .
O1W O 0.5161(3) 0.73252(14) 0.56860(14) 0.0265(5) Uani 1 1 d . . . . .
H1WA H 0.531(5) 0.778(3) 0.574(3) 0.039(11) Uiso 1 1 d . . . . .
H1WB H 0.517(5) 0.714(2) 0.621(3) 0.042(11) Uiso 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
N14 Co1 N26 91.59(7) . . ?
N14 Co1 N16 90.41(8) . 1_455 ?
N14 Co1 N21 87.54(7) . . ?
N26 Co1 N16 85.56(8) . 1_455 ?
N11 Co1 N14 89.04(8) 1_655 . ?
N11 Co1 N26 95.46(8) 1_655 . ?
N11 Co1 N16 178.85(8) 1_655 1_455 ?
N11 Co1 N13 91.87(8) 1_655 . ?
N11 Co1 N21 92.60(8) 1_655 . ?
N13 Co1 N14 177.85(8) . . ?
N13 Co1 N26 90.27(8) . . ?
N13 Co1 N16 88.65(8) . 1_455 ?
N13 Co1 N21 90.47(8) . . ?
N21 Co1 N26 171.88(8) . . ?
N21 Co1 N16 86.37(8) . 1_455 ?
C13 N14 Co1 154.8(2) . . ?
N23 N24 C22 121.19(19) . . ?
C21 N24 N23 108.86(19) . . ?
C21 N24 C22 129.9(2) . . ?
N27 N26 Co1 124.22(15) . . ?
C23 N26 Co1 128.13(16) . . ?
C23 N26 N27 105.76(19) . . ?
C14 N16 Co1 143.23(19) . 1_655 ?
C12 N12 C11 118.0(2) . . ?
C11 N11 Co1 156.8(2) . 1_455 ?
C12 N13 Co1 162.6(2) . . ?
N28 N29 C24 123.1(2) . . ?
C23 N29 N28 108.2(2) . . ?
C23 N29 C24 128.7(2) . . ?
H30A N30 H30B 120.0 . . ?
C23 N30 H30A 120.0 . . ?
C23 N30 H30B 120.0 . . ?
N27 N28 N29 106.72(19) . . ?
C14 N15 C13 117.9(2) . . ?
N28 N27 N26 111.01(19) . . ?
N22 N21 Co1 121.22(15) . . ?
C21 N21 Co1 131.70(16) . . ?
C21 N21 N22 105.62(19) . . ?
N22 N23 N24 106.19(19) . . ?
N23 N22 N21 111.56(19) . . ?
H25A N25 H25B 120.0 . . ?
C21 N25 H25A 120.0 . . ?
C21 N25 H25B 120.0 . . ?
N14 C13 N15 175.4(3) . . ?
N21 C21 N24 107.8(2) . . ?
N25 C21 N24 125.6(2) . . ?
N25 C21 N21 126.6(2) . . ?
N13 C12 N12 174.3(3) . . ?
N26 C23 N29 108.3(2) . . ?
N30 C23 N26 127.0(2) . . ?
N30 C23 N29 124.7(2) . . ?
N16 C14 N15 174.7(2) . . ?
N11 C11 N12 174.1(3) . . ?
N24 C22 H22A 109.5 . . ?
N24 C22 H22B 109.5 . . ?
N24 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N29 C24 H24A 109.5 . . ?
N29 C24 H24B 109.5 . . ?
N29 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H1WA O1W H1WB 106(4) . . ?
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 N14 2.126(2) . ?
Co1 N26 2.142(2) . ?
Co1 N16 2.148(2) 1_455 ?
Co1 N11 2.088(2) 1_655 ?
Co1 N13 2.109(2) . ?
Co1 N21 2.139(2) . ?
N14 C13 1.157(3) . ?
N24 N23 1.358(3) . ?
N24 C21 1.346(3) . ?
N24 C22 1.462(3) . ?
N26 N27 1.371(3) . ?
N26 C23 1.334(3) . ?
N16 C14 1.156(3) . ?
N12 C12 1.311(3) . ?
N12 C11 1.314(3) . ?
N11 C11 1.154(3) . ?
N13 C12 1.153(3) . ?
N29 N28 1.367(3) . ?
N29 C23 1.344(3) . ?
N29 C24 1.459(3) . ?
N30 H30A 0.8800 . ?
N30 H30B 0.8800 . ?
N30 C23 1.334(3) . ?
N28 N27 1.285(3) . ?
N15 C13 1.313(3) . ?
N15 C14 1.311(3) . ?
N21 N22 1.366(3) . ?
N21 C21 1.335(3) . ?
N23 N22 1.285(3) . ?
N25 H25A 0.8800 . ?
N25 H25B 0.8800 . ?
N25 C21 1.331(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O1W H1WA 0.72(4) . ?
O1W H1WB 0.82(4) . ?
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 N26 N27 N28 165.20(16) . . . . ?
Co1 N26 C23 N29 -164.53(16) . . . . ?
Co1 N26 C23 N30 17.5(4) . . . . ?
Co1 N21 N22 N23 167.15(16) . . . . ?
Co1 N21 C21 N24 -165.52(17) . . . . ?
Co1 N21 C21 N25 16.2(4) . . . . ?
N24 N23 N22 N21 0.5(3) . . . . ?
N29 N28 N27 N26 0.2(3) . . . . ?
N28 N29 C23 N26 0.0(3) . . . . ?
N28 N29 C23 N30 178.0(2) . . . . ?
N27 N26 C23 N29 0.2(3) . . . . ?
N27 N26 C23 N30 -177.8(2) . . . . ?
N23 N24 C21 N21 -0.1(3) . . . . ?
N23 N24 C21 N25 178.2(2) . . . . ?
N22 N21 C21 N24 0.4(3) . . . . ?
N22 N21 C21 N25 -177.8(2) . . . . ?
C21 N24 N23 N22 -0.2(3) . . . . ?
C21 N21 N22 N23 -0.6(3) . . . . ?
C23 N26 N27 N28 -0.2(3) . . . . ?
C23 N29 N28 N27 -0.1(3) . . . . ?
C22 N24 N23 N22 -177.8(2) . . . . ?
C22 N24 C21 N21 177.1(2) . . . . ?
C22 N24 C21 N25 -4.6(4) . . . . ?
C24 N29 N28 N27 -178.7(2) . . . . ?
C24 N29 C23 N26 178.4(2) . . . . ?
C24 N29 C23 N30 -3.6(4) . . . . ?
