Di-μ-oxido-bis{[1,3-bis(tetramethylguanidino)propane-κ^2^<i>N</i>,<i>N</i>']bromidomanganese(III)}
Neuba, Adam; Seewald, Oliver; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 63 (2007) m2099–m2100; doi:10.1107/S1600536807032801

data_2214551
_publ_section_title
Di-\m-oxido-bis{[1,3-bis(tetramethylguanidino)propane-\k^2^<i>N</i>,<i>N</i>']bromidomanganese(III)}
_journal_coeditor_code           BT2430
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2099
_journal_page_last               m2100
_journal_paper_doi               10.1107/S1600536807032801
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn2 Br2 O2 (C13 H30 N6)2]'
_chemical_formula_moiety         'C26 H60 Br2 Mn2 N12 O2'
_chemical_formula_sum            'C26 H60 Br2 Mn2 N12 O2'
_chemical_formula_weight         842.56
_chemical_name_systematic
;
Di-\m-oxido-bis{[1,3-bis(tetramethylguanidino)propane-
\k^2^<i>N</i>,<i>N</i>']bromidomanganese(III)}
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.592(4)
_cell_length_b                   9.2077(17)
_cell_length_c                   19.767(4)
_cell_measurement_reflns_used    4977
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.31
_cell_volume                     3565.9(12)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16870
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  430
_diffrn_standards_number         2980
_exptl_absorpt_coefficient_mu    2.992
_exptl_absorpt_correction_T_max  0.3216
_exptl_absorpt_correction_T_min  0.2904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0555P)^2^+4.3912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                3584
_reflns_number_total             4242
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2430.cif
_cod_data_source_block           I
_cod_original_cell_volume        3566.0(11)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2214551
_cod_database_fobs_code          2214551