<i>trans</i>-Bis(acetato-κ<i>O</i>)diaquabis(2-aminopyrazine-κ<i>N</i>^4^)manganese(II) dihydrate
Gao, Shan; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m1140–; doi:10.1107/S1600536811028583

data_2231160
_publ_section_title
;
 <i>trans</i>-Bis(acetato-\k<i>O</i>)diaquabis(2-aminopyrazine-\k<i>N</i>^4^)manganese(II)
 dihydrate
;
_journal_coeditor_code           IM2304
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1140
_journal_paper_doi               10.1107/S1600536811028583
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C2 H3 O2)2 (C4 H5 N3)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C12 H20 Mn N6 O6, 2(H2 O)'
_chemical_formula_sum            'C12 H24 Mn N6 O8'
_chemical_formula_weight         435.31
_chemical_name_systematic
;
<i>trans</i>-Bis(acetato-<i>\kO</i>)diaquabis(2-aminopyrazine-
\k<i>N</i>^4^)manganese(II) 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.866(3)
_cell_angle_beta                 105.036(3)
_cell_angle_gamma                110.250(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0761(7)
_cell_length_b                   8.5411(8)
_cell_length_c                   9.5162(10)
_cell_measurement_reflns_used    3626
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.28
_cell_volume                     495.92(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4911
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.9651
_exptl_absorpt_correction_T_min  0.9318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             227
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.009
_refine_ls_extinction_coef       0.021(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2249
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0633P)^2^+0.7384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                1558
_reflns_number_total             2249
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2304.cif
_cod_data_source_block           I
_cod_database_code               2231160
_cod_database_fobs_code          2231160