Bis(acetato-κ^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'')manganese(II) dihydrate
Ha, Kwang; Acta Crystallographica Section E 68 (2012) m124–; doi:10.1107/S1600536811055802

data_2233657
_publ_section_title
;
 Bis(acetato-\k^2^<i>O</i>,<i>O</i>')(2,2':6',2''-terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')manganese(II)
 dihydrate
;
_journal_coeditor_code           VN2028
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m124
_journal_paper_doi               10.1107/S1600536811055802
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C2 H3 O2)2 (C15 H11 N3)], 2H2 O'
_chemical_formula_moiety         'C19 H17 Mn N3 O4, 2(H2 O)'
_chemical_formula_sum            'C19 H21 Mn N3 O6'
_chemical_formula_weight         442.33
_chemical_name_systematic
;Bis(acetato-\k^2^<i>O</i>,<i>O</i>')(2,2':6',2''-
terpyridine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'')manganese(II) 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.532(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4367(10)
_cell_length_b                   22.921(2)
_cell_length_c                   11.4952(11)
_cell_measurement_reflns_used    2512
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.66
_cell_volume                     1988.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1076
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14786
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.769916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.516
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4936
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0601P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                2448
_reflns_number_total             4936
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2028.cif
_cod_data_source_block           global
_cod_original_cell_volume        1988.8(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233657