Bis(acetato-κ^2^<i>O</i>,<i>O</i>')[2,6-bis(1<i>H</i>-pyrazol-3-yl-κ<i>N</i>^2^)pyridine-κ<i>N</i>]manganese(II)
Yu, Fan; Li, Bao; Acta Crystallographica Section E 67 (2011) m502–; doi:10.1107/S1600536811010506

data_2229699
_publ_section_title
;
 Bis(acetato-\k^2^<i>O</i>,<i>O</i>')[2,6-bis(1<i>H</i>-pyrazol-3-yl-\k<i>N</i>^2^)pyridine-\k<i>N</i>]manganese(II)
;
_journal_coeditor_code           HY2414
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m502
_journal_paper_doi               10.1107/S1600536811010506
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C2 H3 O2)2 (C11 H9 N5)]'
_chemical_formula_moiety         'C15 H15 Mn N5 O4'
_chemical_formula_sum            'C15 H15 Mn N5 O4'
_chemical_formula_weight         384.26
_chemical_name_systematic
;
Bis(acetato-\k^2^<i>O</i>,<i>O</i>')[2,6-bis(1<i>H</i>-pyrazol-3-yl-
\k<i>N</i>^2^)pyridine-\k<i>N</i>]manganese(II)
;
_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                98.32(3)
_cell_angle_beta                 95.01(3)
_cell_angle_gamma                106.11(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2386(16)
_cell_length_b                   9.4324(19)
_cell_length_c                   11.081(2)
_cell_measurement_reflns_used    2386
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.94
_cell_measurement_theta_min      6.05
_cell_volume                     811.2(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5563
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.428
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                2386
_reflns_number_total             3001
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2414.cif
_cod_data_source_block           I
_cod_database_code               2229699
_cod_database_fobs_code          2229699