Synthesis, crystal structure and reactivity of bis-(μ-2-methyl-pyridine <i>N</i>-oxide-κ<sup>2</sup><i>O</i>:<i>O</i>)bis-[di-bromido-(2-methyl-pyridine <i>N</i>-oxide-κ<i>O</i>)cobalt(II)] butanol monosolvate.
Näther, Christian; Jess, Inke; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 972–976; doi:10.1107/S2056989023008228

data_2022869
_publ_section_title
;
 Synthesis, crystal structure and reactivity of
 bis-(&#x3bc;-2-methyl-pyridine
 <i>N</i>-oxide-&#x3ba;<sup>2</sup><i>O</i>:<i>O</i>)bis-[di-bromido-(2-methyl-pyridine
 <i>N</i>-oxide-&#x3ba;<i>O</i>)cobalt(II)] butanol monosolvate.
;
_journal_coeditor_code           PK2697
_journal_issue                   'Pt 11'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              972
_journal_page_last               976
_journal_paper_doi               10.1107/S2056989023008228
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Co2 Br4 (C6 H7 N1 O1)4], C4 H10 O'
_chemical_formula_moiety         'C24 H28 Br4 Co2 N4 O4, C4 H10 O'
_chemical_formula_sum            'C28 H38 Br4 Co2 N4 O5'
_chemical_formula_weight         948.12
_chemical_name_systematic
;
Bis(\m-2-methylpyridine
<i>N</i>-oxide-\k^2^<i>O</i>:<i>O</i>)bis[dibromido(2-methylpyridine
<i>N</i>-oxide-\k<i>O</i>)cobalt(II)] butanol monosolvate
;
_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
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_cell_angle_alpha                70.2420(10)
_cell_angle_beta                 76.0040(10)
_cell_angle_gamma                83.8600(10)
_cell_formula_units_Z            1
_cell_length_a                   8.09000(10)
_cell_length_b                   9.57720(10)
_cell_length_c                   12.24000(10)
_cell_measurement_reflns_used    14929
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.8620
_cell_measurement_theta_min      3.9240
_cell_volume                     865.693(17)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 1999)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18480
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.199
_diffrn_reflns_theta_min         3.934
_exptl_absorpt_coefficient_mu    13.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.590
_refine_ls_extinction_coef       0.00106(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
<i>SHELXL2016/6</i> (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3705
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0244
_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/[\s^2^(Fo^2^)+(0.0306P)^2^+1.2686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                3686
_reflns_number_total             3705
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2697sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022869.cif.'
_cod_original_cell_volume        865.69(2)
_cod_database_code               2022869
_cod_database_fobs_code          2022869
_shelx_estimated_absorpt_t_min   0.241
_shelx_estimated_absorpt_t_max   0.692
_shelx_hkl_checksum              57699
_shelx_res_checksum              50571