<i>cis</i>-(Acetonitrile-κ<i>N</i>)aquabis(2,2'-bipyrimidine-κ^2^<i>N</i>^1^,<i>N</i>^1'^)manganese(II) <i>cis</i>-diaquabis(2,2'-bipyrimidine-κ^2^<i>N</i>^1^,<i>N</i>^1'^)manganese(II) tetrakis(perchlorate) dihydrate
Ha, Kwang; Acta Crystallographica Section E 67 (2011) m656–m657; doi:10.1107/S1600536811015388

data_2230437
_publ_section_title
;
 <i>cis</i>-(Acetonitrile-\k<i>N</i>)aquabis(2,2'-bipyrimidine-\k^2^<i>N</i>^1^,<i>N</i>^1'^)manganese(II)
 <i>cis</i>-diaquabis(2,2'-bipyrimidine-\k^2^<i>N</i>^1^,<i>N</i>^1'^)manganese(II)
 tetrakis(perchlorate) dihydrate
;
_journal_coeditor_code           OM2423
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m656
_journal_page_last               m657
_journal_paper_doi               10.1107/S1600536811015388
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Mn (C2 H3 N) (C8 H6 N4)2 (H2 O)] [Mn (C8 H6 N4)2 (H2 O)2] (Cl O4)4, 2H2 O'
_chemical_formula_moiety
'C16 H16 Mn N8 O2 2+, C18 H17 Mn N9 O 2+, 4(Cl O4 -), 2(H2 O)'
_chemical_formula_sum            'C34 H37 Cl4 Mn2 N17 O21'
_chemical_formula_weight         1271.49
_chemical_name_systematic
;
<i>cis</i>-(Acetonitrile-\k<i>N</i>)aquabis(2,2'-bipyrimidine-
\k^2^<i>N</i>^1^,<i>N</i>^1'^)manganese(II)
<i>cis</i>-diaquabis(2,2'-bipyrimidine-
\k^2^<i>N</i>^1^,<i>N</i>^1'^)manganese(II) tetrakis(perchlorate) dihydrate
;
_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                111.201(3)
_cell_angle_beta                 104.147(3)
_cell_angle_gamma                91.419(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0386(5)
_cell_length_b                   13.1878(6)
_cell_length_c                   17.5378(8)
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.27
_cell_volume                     2497.4(2)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0519
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18759
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  0.899
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.609
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     718
_refine_ls_number_reflns         12197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1047P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2533
_reflns_number_gt                5402
_reflns_number_total             12197
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2423.cif
_cod_data_source_block           I
_cod_original_cell_volume        2497.37(19)
_cod_database_code               2230437
_cod_database_fobs_code          2230437