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_2243041
_publ_section_title
;
 Crystal structures of four dimeric manganese(II) bromide coordination
 complexes with various derivatives of pyridine <i>N</i>-oxide
;
_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 (C5 H5 N O)4 (H2 O)2]'
_chemical_formula_moiety         'C20 H24 Br4 Mn2 N4 O6'
_chemical_formula_sum            'C20 H24 Br4 Mn2 N4 O6'
_chemical_formula_weight         845.95
_chemical_name_systematic
;
Bis(\m-pyridine <i>N</i>-oxide)bis[aquadibromido(pyridine
<i>N</i>-oxide)manganese(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_cell_angle_alpha                90
_cell_angle_beta                 100.055(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.736(4)
_cell_length_b                   15.179(7)
_cell_length_c                   12.528(6)
_cell_measurement_reflns_used    4250
_cell_measurement_temperature    170
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.10
_cell_volume                     1448.5(12)
_computing_cell_refinement
;
CrysAlisPro (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku Oxford Diffraction, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170
_diffrn_detector                 'Rigaku XtaLAB area detector'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mini template'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1777
_diffrn_reflns_av_unetI/netI     0.1015
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15117
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.127
_diffrn_source                   'Sealed Tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.429
_exptl_absorpt_correction_T_max  0.114
_exptl_absorpt_correction_T_min  0.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    "'not measured"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.433
_refine_diff_density_min         -1.149
_refine_ls_extinction_coef       0.0140(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
(SHELXL-2018/1; Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3305
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0191P)^2^+0.4786P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                3024
_reflns_number_total             3305
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5505sup1.cif
_cod_data_source_block           I
_cod_database_code               2243041
_shelx_estimated_absorpt_t_min   0.141
_shelx_estimated_absorpt_t_max   0.360
_shelx_hkl_checksum              9974
_shelx_res_checksum              41767
_cod_database_fobs_code 2243041