<i>cis</i>-Aquabis(2,2'-bipyrimidine-κ^2^<i>N</i>^1^,<i>N</i>^1'^)iodidomanganese(II) iodide dihydrate
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m1414–; doi:10.1107/S1600536811037810

data_2231801
_publ_section_title
;
 <i>cis</i>-Aquabis(2,2'-bipyrimidine-\k^2^<i>N</i>^1^,<i>N</i>^1'^)iodidomanganese(II)
 iodide dihydrate
;
_journal_coeditor_code           AA2026
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1414
_journal_paper_doi               10.1107/S1600536811037810
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn I (C8 H6 N4)2 (H2 O) ]I, 2H2 O'
_chemical_formula_moiety         'C16 H14 I Mn N8 O +, I -, 2(H2 O)'
_chemical_formula_sum            'C16 H18 I2 Mn N8 O3'
_chemical_formula_weight         679.12
_chemical_name_systematic
;
<i>cis</i>-Aquabis(2,2'-bipyrimidine-
\k^2^<i>N</i>^1^,<i>N</i>^1'^)iodidomanganese(II) iodide dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.063(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2105(12)
_cell_length_b                   21.5452(19)
_cell_length_c                   7.7064(7)
_cell_measurement_reflns_used    5481
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.04
_cell_measurement_theta_min      2.39
_cell_volume                     2307.4(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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    0.0635
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17004
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.837755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0372
_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^)+(0.0334P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                3555
_reflns_number_total             5707
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            aa2026.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231801
_cod_database_fobs_code          2231801