<i>cis</i>-Aquabromidobis(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')manganese(II) bromide
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m1773–; doi:10.1107/S1600536811048100

data_2232780
_publ_section_title
;
 <i>cis</i>-Aquabromidobis(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 bromide
;
_journal_coeditor_code           HY2487
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1773
_journal_paper_doi               10.1107/S1600536811048100
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Br (C10 H9 N3)2 (H2 O)] Br'
_chemical_formula_moiety         'C20 H20 Br Mn N6 O +, Br -'
_chemical_formula_sum            'C20 H20 Br2 Mn N6 O'
_chemical_formula_weight         575.18
_chemical_name_systematic
;
<i>cis</i>-Aquabromidobis(di-2-pyridylamine-
\k^2^<i>N</i>,<i>N</i>')manganese(II) bromide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.692(4)
_cell_angle_beta                 103.619(4)
_cell_angle_gamma                98.556(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3990(15)
_cell_length_b                   10.0022(18)
_cell_length_c                   13.613(2)
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.53
_cell_volume                     1097.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6807
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    4.266
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.018
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4215
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1740
_reflns_number_gt                2569
_reflns_number_total             4215
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2487.cif
_cod_data_source_block           I
_cod_database_code               2232780
_cod_database_fobs_code          2232780