#------------------------------------------------------------------------------
#$Date: 2025-07-06 20:14:35 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718085.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_7718085
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 Br2 Co N8'
_chemical_formula_sum            'C14 H12 Br2 Co N8'
_chemical_formula_weight         511.07
_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                80.710(19)
_cell_angle_beta                 69.673(16)
_cell_angle_gamma                66.017(17)
_cell_formula_units_Z            1
_cell_length_a                   6.632(4)
_cell_length_b                   8.066(6)
_cell_length_c                   9.104(6)
_cell_measurement_reflns_used    4726
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.39
_cell_volume                     417.1(5)
_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      296(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  0.0637
_diffrn_reflns_av_unetI/netI     0.0413
_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            19899
_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         30.031
_diffrn_reflns_theta_min         2.386
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    5.834
_exptl_absorpt_correction_T_max  0.6216
_exptl_absorpt_correction_T_min  0.5359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             249
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0292
_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)+(0.0219P)²+0.4600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2015
_reflns_number_total             2446
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03149k2.cif
_cod_data_source_block           CoBr2(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               7718085
_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   0.513
_shelx_estimated_absorpt_t_max   0.622
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 0.00989(10) Uani 1 2 d S . P . .
Br2 Br 0.66503(4) 0.73558(3) 0.31969(3) 0.01186(7) Uani 1 1 d . . . . .
N1_1 N 0.4735(4) 0.4113(3) 0.2997(2) 0.0111(4) Uani 1 1 d . . . . .
C2_1 C 0.6547(4) 0.2630(3) 0.2295(3) 0.0113(5) Uani 1 1 d . . . . .
C3_1 C 0.6588(4) 0.1822(4) 0.1044(3) 0.0145(5) Uani 1 1 d . . . . .
H3_1 H 0.785593 0.079673 0.059129 0.017 Uiso 1 1 calc R U . . .
C4_1 C 0.4710(5) 0.2571(4) 0.0483(3) 0.0164(5) Uani 1 1 d . . . . .
H4_1 H 0.469027 0.205204 -0.035087 0.020 Uiso 1 1 calc R U . . .
C5_1 C 0.2856(4) 0.4104(4) 0.1178(3) 0.0148(5) Uani 1 1 d . . . . .
H5_1 H 0.158049 0.463865 0.081206 0.018 Uiso 1 1 calc R U . . .
C6_1 C 0.2936(4) 0.4828(3) 0.2431(3) 0.0133(5) Uani 1 1 d . . . . .
H6_1 H 0.168593 0.585549 0.289706 0.016 Uiso 1 1 calc R U . . .
C7_1 C 0.8479(4) 0.2002(3) 0.2938(3) 0.0111(5) Uani 1 1 d . . . . .
N8_1 N 1.0485(4) 0.0626(3) 0.2416(3) 0.0143(4) Uani 1 1 d . . . . .
N9_1 N 1.1651(4) 0.0656(3) 0.3369(2) 0.0126(4) Uani 1 1 d . . . . .
H9_1 H 1.305(5) -0.010(3) 0.3318(3) 0.015 Uiso 1 1 calc R U . . .
C10_1 C 1.0378(4) 0.1980(3) 0.4389(3) 0.0123(5) Uani 1 1 d . . . . .
H10_1 H 1.084828 0.223947 0.514545 0.015 Uiso 1 1 calc R U . . .
N11_1 N 0.8325(3) 0.2880(3) 0.4162(2) 0.0104(4) 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'
Br Br -0.2901 2.4595 '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_1 180.0 2_666 . ?
N11_1 Co1 N1_1 101.94(9) 2_666 . ?
N11_1 Co1 N1_1 78.06(8) . . ?
N11_1 Co1 N1_1 78.06(9) 2_666 2_666 ?
N11_1 Co1 N1_1 101.94(9) . 2_666 ?
N1_1 Co1 N1_1 180.0 . 2_666 ?
N11_1 Co1 Br2 90.32(7) 2_666 . ?
N11_1 Co1 Br2 89.68(7) . . ?
N1_1 Co1 Br2 89.76(7) . . ?
N1_1 Co1 Br2 90.24(7) 2_666 . ?
N11_1 Co1 Br2 89.68(7) 2_666 2_666 ?
N11_1 Co1 Br2 90.32(7) . 2_666 ?
N1_1 Co1 Br2 90.24(7) . 2_666 ?
N1_1 Co1 Br2 89.76(7) 2_666 2_666 ?
Br2 Co1 Br2 180.0 . 2_666 ?
C6_1 N1_1 C2_1 117.7(2) . . ?
C6_1 N1_1 Co1 126.72(17) . . ?
C2_1 N1_1 Co1 115.50(16) . . ?
N1_1 C2_1 C3_1 122.7(2) . . ?
N1_1 C2_1 C7_1 113.9(2) . . ?
C3_1 C2_1 C7_1 123.4(2) . . ?
C4_1 C3_1 C2_1 118.7(2) . . ?
C4_1 C3_1 H3_1 120.6 . . ?
C2_1 C3_1 H3_1 120.6 . . ?
C3_1 C4_1 C5_1 119.1(2) . . ?
C3_1 C4_1 H4_1 120.4 . . ?
C5_1 C4_1 H4_1 120.4 . . ?
C4_1 C5_1 C6_1 118.8(2) . . ?
C4_1 C5_1 H5_1 120.6 . . ?
C6_1 C5_1 H5_1 120.6 . . ?
N1_1 C6_1 C5_1 122.9(2) . . ?
N1_1 C6_1 H6_1 118.5 . . ?
C5_1 C6_1 H6_1 118.5 . . ?
N8_1 C7_1 N11_1 114.2(2) . . ?
N8_1 C7_1 C2_1 125.6(2) . . ?
N11_1 C7_1 C2_1 120.1(2) . . ?
C7_1 N8_1 N9_1 101.9(2) . . ?
C10_1 N9_1 N8_1 111.3(2) . . ?
C10_1 N9_1 H9_1 124.3 . . ?
N8_1 N9_1 H9_1 124.3 . . ?
N9_1 C10_1 N11_1 109.5(2) . . ?
N9_1 C10_1 H10_1 125.2 . . ?
N11_1 C10_1 H10_1 125.2 . . ?
C10_1 N11_1 C7_1 103.1(2) . . ?
C10_1 N11_1 Co1 144.85(18) . . ?
C7_1 N11_1 Co1 112.01(16) . . ?
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 2.134(2) 2_666 ?
Co1 N11_1 2.135(2) . ?
Co1 N1_1 2.148(2) . ?
Co1 N1_1 2.148(2) 2_666 ?
Co1 Br2 2.6341(13) . ?
Co1 Br2 2.6341(13) 2_666 ?
N1_1 C6_1 1.339(3) . ?
N1_1 C2_1 1.352(3) . ?
C2_1 C3_1 1.388(4) . ?
C2_1 C7_1 1.462(3) . ?
C3_1 C4_1 1.381(4) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.385(4) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.389(4) . ?
C5_1 H5_1 0.9300 . ?
C6_1 H6_1 0.9300 . ?
C7_1 N8_1 1.326(3) . ?
C7_1 N11_1 1.368(3) . ?
N8_1 N9_1 1.357(3) . ?
N9_1 C10_1 1.326(3) . ?
N9_1 H9_1 0.87(3) . ?
C10_1 N11_1 1.329(3) . ?
C10_1 H10_1 0.9300 . ?
