Synthesis, crystal structure and thermal properties of di-bromido-bis-(2-methyl-pyridine <i>N</i>-oxide-κ<i>O</i>)cobalt(II).
Näther, Christian; Jess, Inke; Acta crystallographica. Section E, Crystallographic communications 80 (2024) 152–156; doi:10.1107/S2056989024000252

data_2023005
_publ_section_title
;
 Synthesis, crystal structure and thermal properties of
 di-bromido-bis-(2-methyl-pyridine
 <i>N</i>-oxide-&#x3ba;<i>O</i>)cobalt(II).
;
_journal_coeditor_code           YZ2048
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              152
_journal_page_last               156
_journal_paper_doi               10.1107/S2056989024000252
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Co Br2 (C6 H7 N1 O1)2]'
_chemical_formula_moiety         'C12 H14 Br2 Co N2 O2'
_chemical_formula_sum            'C12 H14 Br2 Co N2 O2'
_chemical_formula_weight         437.00
_chemical_name_systematic
;
Dibromidobis(2-methylpyridine <i>N</i>-oxide-\k<i>O</i>)cobalt(II)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6106(2)
_cell_length_b                   7.8024(2)
_cell_length_c                   25.4699(5)
_cell_measurement_reflns_used    7293
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.6200
_cell_measurement_theta_min      3.4610
_cell_volume                     1512.43(6)
_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) and XP in SHELXTL-PC (Sheldrick,
2008)
;
_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 1.000
_diffrn_measured_fraction_theta_max 0.990
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            9313
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.500
_diffrn_reflns_theta_min         3.471
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    15.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_description       needle
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.470
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1248 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.026(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3235
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0482P)^2^+3.0792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                3183
_reflns_number_total             3235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2048sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023005.cif.'
_cod_database_code               2023005
_cod_database_fobs_code          2023005
_shelx_hkl_checksum              45869
_shelx_res_checksum              16190