<i>cis</i>-Aquabis(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')iodidomanganese(II) iodide
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m1751–; doi:10.1107/S1600536811047349

data_2232992
_publ_section_title
;
 <i>cis</i>-Aquabis(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')iodidomanganese(II)
 iodide
;
_journal_coeditor_code           WM2558
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1751
_journal_paper_doi               10.1107/S1600536811047349
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn I (C10 H9 N3)2 (H2 O)] I'
_chemical_formula_moiety         'C20 H20 I Mn N6 O +, I -'
_chemical_formula_sum            'C20 H20 I2 Mn N6 O'
_chemical_formula_weight         669.16
_chemical_name_systematic
;
<i>cis</i>-Aquabis(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')iodidomanganese(II)
iodide
;
_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                93.091(6)
_cell_angle_beta                 104.402(6)
_cell_angle_gamma                98.262(6)
_cell_formula_units_Z            2
_cell_length_a                   8.598(3)
_cell_length_b                   10.156(3)
_cell_length_c                   13.909(4)
_cell_measurement_reflns_used    2534
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.66
_cell_measurement_theta_min      2.48
_cell_volume                     1159.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7310
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.725273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             642
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0448P)^2^+2.3714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                3069
_reflns_number_total             4509
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2558.cif
_cod_data_source_block           I
_cod_original_cell_volume        1159.0(6)
_cod_database_code               2232992
_cod_database_fobs_code          2232992