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#$Date: 2025-07-06 20:14:35 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718084.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_7718084
loop_
_publ_author_name
'Seuffert, Marcel T.'
'Sedykh, Alexander E.'
'Schäfer, Thomas C'
'Becker, Jonathan'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 Homoleptic coordination polymers and complexes of transition metals with
 2-(1,2,4-1H-triazol-3-yl) pyridine and tuning towards white-light
 emission.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5075
_journal_page_last               5090
_journal_paper_doi               10.1039/d4dt03149k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C14 H12 Cl2 Co N8'
_chemical_formula_sum            'C14 H12 Cl2 Co N8'
_chemical_formula_weight         422.15
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-23 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                81.031(17)
_cell_angle_beta                 71.617(13)
_cell_angle_gamma                66.102(11)
_cell_formula_units_Z            1
_cell_length_a                   6.454(3)
_cell_length_b                   7.869(3)
_cell_length_c                   9.084(4)
_cell_measurement_reflns_used    9588
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.76
_cell_measurement_theta_min      2.36
_cell_volume                     400.1(3)
_computing_cell_refinement       'SAINT v8.40b (Bruker AXS Inc., 2019)'
_computing_data_collection       'APEX3 Version 2016.1 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT v8.40b (Bruker AXS Inc., 2019)'
_computing_molecular_graphics    shelXle
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.364
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             213
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0234
_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)+(0.0226P)²+0.2515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2168
_reflns_number_total             2447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03149k2.cif
_cod_data_source_block           CoCl2(Hpt)2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718082--7718095.cif.
;
_cod_database_code               7718084
_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_min   0.786
_shelx_estimated_absorpt_t_max   0.916
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 0.500000 0.500000 0.500000 0.00777(7) Uani 1 2 d S . P . .
Cl2 Cl 0.64887(5) 0.73194(4) 0.33495(3) 0.01042(7) Uani 1 1 d . . . . .
N1_1 N 0.46140(19) 0.41552(15) 0.29987(12) 0.0093(2) Uani 1 1 d . . . . .
C2_1 C 0.6428(2) 0.26612(17) 0.22761(14) 0.0094(2) Uani 1 1 d . . . . .
C3_1 C 0.6407(2) 0.18848(19) 0.10127(15) 0.0133(2) Uani 1 1 d . . . . .
H3_1 H 0.770591 0.082028 0.054466 0.016 Uiso 1 1 calc R U . . .
C4_1 C 0.4443(2) 0.2700(2) 0.04480(16) 0.0147(3) Uani 1 1 d . . . . .
H4_1 H 0.437634 0.220490 -0.041783 0.018 Uiso 1 1 calc R U . . .
C5_1 C 0.2584(2) 0.42467(19) 0.11696(16) 0.0140(3) Uani 1 1 d . . . . .
H5_1 H 0.122334 0.483221 0.080336 0.017 Uiso 1 1 calc R U . . .
C6_1 C 0.2738(2) 0.49276(18) 0.24346(15) 0.0123(2) Uani 1 1 d . . . . .
H6_1 H 0.145663 0.598886 0.292268 0.015 Uiso 1 1 calc R U . . .
C7_1 C 0.8449(2) 0.19775(17) 0.29197(14) 0.0095(2) Uani 1 1 d . . . . .
N8_1 N 1.0465(2) 0.05717(15) 0.23932(13) 0.0122(2) Uani 1 1 d . . . . .
N9_1 N 1.1736(2) 0.05692(15) 0.33357(13) 0.0113(2) Uani 1 1 d . . . . .
H9_1 H 1.311(3) -0.0176(17) 0.32815(18) 0.014 Uiso 1 1 calc R U . . .
C10_1 C 1.0497(2) 0.19145(17) 0.43566(15) 0.0105(2) Uani 1 1 d . . . . .
H10_1 H 1.104378 0.216689 0.512243 0.013 Uiso 1 1 calc R U . . .
N11_1 N 0.83703(18) 0.28515(14) 0.41360(12) 0.0091(2) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N11_1 Co1 N11_1 180.00(5) 2_666 . ?
N11_1 Co1 N1_1 77.80(5) 2_666 2_666 ?
N11_1 Co1 N1_1 102.20(5) . 2_666 ?
N11_1 Co1 N1_1 102.20(5) 2_666 . ?
N11_1 Co1 N1_1 77.80(5) . . ?
N1_1 Co1 N1_1 180.0 2_666 . ?
N11_1 Co1 Cl2 89.60(4) 2_666 2_666 ?
N11_1 Co1 Cl2 90.40(4) . 2_666 ?
N1_1 Co1 Cl2 89.62(4) 2_666 2_666 ?
N1_1 Co1 Cl2 90.38(4) . 2_666 ?
N11_1 Co1 Cl2 90.40(4) 2_666 . ?
N11_1 Co1 Cl2 89.60(4) . . ?
N1_1 Co1 Cl2 90.38(4) 2_666 . ?
N1_1 Co1 Cl2 89.62(4) . . ?
Cl2 Co1 Cl2 180.0 2_666 . ?
C6_1 N1_1 C2_1 117.55(11) . . ?
C6_1 N1_1 Co1 126.46(9) . . ?
C2_1 N1_1 Co1 115.95(8) . . ?
N1_1 C2_1 C3_1 123.15(12) . . ?
N1_1 C2_1 C7_1 113.62(11) . . ?
C3_1 C2_1 C7_1 123.21(12) . . ?
C2_1 C3_1 C4_1 118.48(12) . . ?
C2_1 C3_1 H3_1 120.8 . . ?
C4_1 C3_1 H3_1 120.8 . . ?
C5_1 C4_1 C3_1 118.85(13) . . ?
C5_1 C4_1 H4_1 120.6 . . ?
C3_1 C4_1 H4_1 120.6 . . ?
C4_1 C5_1 C6_1 119.02(12) . . ?
C4_1 C5_1 H5_1 120.5 . . ?
C6_1 C5_1 H5_1 120.5 . . ?
N1_1 C6_1 C5_1 122.94(12) . . ?
N1_1 C6_1 H6_1 118.5 . . ?
C5_1 C6_1 H6_1 118.5 . . ?
N8_1 C7_1 N11_1 114.52(11) . . ?
N8_1 C7_1 C2_1 125.53(12) . . ?
N11_1 C7_1 C2_1 119.92(11) . . ?
C7_1 N8_1 N9_1 101.92(11) . . ?
C10_1 N9_1 N8_1 111.15(11) . . ?
C10_1 N9_1 H9_1 124.4 . . ?
N8_1 N9_1 H9_1 124.4 . . ?
N9_1 C10_1 N11_1 109.34(12) . . ?
N9_1 C10_1 H10_1 125.3 . . ?
N11_1 C10_1 H10_1 125.3 . . ?
C10_1 N11_1 C7_1 103.06(10) . . ?
C10_1 N11_1 Co1 144.61(9) . . ?
C7_1 N11_1 Co1 112.22(8) . . ?
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 N11_1 2.1362(13) 2_666 ?
Co1 N11_1 2.1362(13) . ?
Co1 N1_1 2.1460(13) 2_666 ?
Co1 N1_1 2.1460(13) . ?
Co1 Cl2 2.4822(8) 2_666 ?
Co1 Cl2 2.4822(8) . ?
N1_1 C6_1 1.3402(16) . ?
N1_1 C2_1 1.3506(16) . ?
C2_1 C3_1 1.3876(18) . ?
C2_1 C7_1 1.4656(18) . ?
C3_1 C4_1 1.3890(19) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.386(2) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3874(19) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 N8_1 1.3234(17) . ?
C7_1 N11_1 1.3673(16) . ?
N8_1 N9_1 1.3594(16) . ?
N9_1 C10_1 1.3314(17) . ?
N9_1 H9_1 0.833(18) . ?
C10_1 N11_1 1.3325(16) . ?
C10_1 H10_1 0.9500 . ?
