Poly[[μ-<i>N</i>,<i>N</i>'-bis(2-hydroxyethyl)-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylpropane-1,3-diaminium-κ^2^<i>O</i>:<i>O</i>']tetra-μ-bromido-dibromidodimanganese(II)]
Rinta, Heikki; Peuronen, Anssi; Lahtinen, Manu; Acta Crystallographica Section E 68 (2012) m1453–m1454; doi:10.1107/S1600536812044765

data_2236863
_publ_section_title
;
 Poly[[\m-<i>N</i>,<i>N</i>'-bis(2-hydroxyethyl)-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylpropane-1,3-diaminium-\k^2^<i>O</i>:<i>O</i>']tetra-\m-bromido-dibromidodimanganese(II)]
;
_journal_coeditor_code           FJ2604
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1453
_journal_page_last               m1454
_journal_paper_doi               10.1107/S1600536812044765
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn2 Br6 (C11 H28 N2 O2)]'
_chemical_formula_moiety         'C11 H28 Br6 Mn2 N2 O2'
_chemical_formula_sum            'C11 H28 Br6 Mn2 N2 O2'
_chemical_formula_weight         809.69
_chemical_name_systematic
;
Poly[[\m-<i>N</i>,<i>N</i>'-bis(2-hydroxyethyl)-
<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetramethylpropane-1,3-diaminium-
\k^2^<i>O</i>:<i>O</i>']tetra-\m-bromido-dibromidodimanganese(II)]
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0163(4)
_cell_length_b                   8.0163(4)
_cell_length_c                   35.3103(18)
_cell_measurement_reflns_used    1871
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.407
_cell_volume                     2269.1(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2008)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i> 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker--NoniusKappa APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5076
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.685
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.407
_refine_ls_abs_structure_details 'Flack (1983), 690 Friedel pairs'
_refine_ls_abs_structure_Flack   0.048(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                1856
_reflns_number_total             1966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2604.cif
_cod_data_source_block           I
_cod_database_code               2236863
_cod_database_fobs_code          2236863