Homoleptic coordination polymers and complexes of transition metals with 2-(1,2,4-1<i>H</i>-triazol-3-yl) pyridine and tuning towards white-light emission.
Seuffert, Marcel T.; Sedykh, Alexander E.; Schäfer, Thomas C; Becker, Jonathan; Müller-Buschbaum, Klaus; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5075–5090; doi:10.1039/d4dt03149k

data_7718085
_publ_section_title
;
 Homoleptic coordination polymers and complexes of transition metals with
 2-(1,2,4-1<i>H</i>-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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0219P)^2^+0.4600P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.622
_shelx_res_checksum              23277