Crystal structures of four dimeric manganese(II) bromide coordination complexes with various derivatives of pyridine <i>N</i>-oxide
Lynch, Sheridan; Lynch, Genevieve; Lynch, Will E.; Padgett, Clifford W.; Acta Crystallographica Section E 75 (2019) 1284–1290; doi:10.1107/S2056989019010557

data_2243038
_publ_section_title
;
 Crystal structures of four dimeric manganese(II) bromide coordination
 complexes with various derivatives of pyridine <i>N</i>-oxide
;
_journal_coeditor_code           SU5505
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1284
_journal_page_last               1290
_journal_paper_doi               10.1107/S2056989019010557
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Mn2 Br4 (C6 H7 N O)2 (H2 O)4], 2C6 H7 N O'
_chemical_formula_moiety         'C12 H22 Br4 Mn2 N2 O6, 2(C6 H7 N O)'
_chemical_formula_sum            'C24 H36 Br4 Mn2 N4 O8'
_chemical_formula_weight         938.09
_chemical_name_systematic
'Bis(\m-2-methylpyridine <i>N</i>-oxide)bis[diaquadibromidomanganese(II)]--2-methylpyridine <i>N</i>-oxide (1/2)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                110.048(8)
_cell_angle_beta                 90.336(7)
_cell_angle_gamma                98.052(7)
_cell_formula_units_Z            1
_cell_length_a                   8.9560(8)
_cell_length_b                   9.7922(9)
_cell_length_c                   10.2945(8)
_cell_measurement_reflns_used    4291
_cell_measurement_temperature    170
_cell_measurement_theta_max      33.1600
_cell_measurement_theta_min      2.2600
_cell_volume                     838.34(13)
_computing_cell_refinement
;
CrysAlisPro (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
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CrysAlisPro (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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ShelXL (Sheldrick, 2015b)
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ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170
_diffrn_detector                 'Rigaku XtaLAB area detector'
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'abstract diffractometer'
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_diffrn_radiation_monochromator  'Graphite Monochromator'
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;
(CrysAlisPro; Rigaku Oxford Diffraction, 2018)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.615
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_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0374
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0319P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0800
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           II
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_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.606
_shelx_hkl_checksum              70795
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