Crystal structure of bis(acetato-κ<i>O</i>)diaqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')manganese(II)
Saravanan, Natarajan; Selvam, Parasuraman; Acta Crystallographica Section E 70 (2014) m326–m327; doi:10.1107/S1600536814017814

data_2239898
_publ_section_title
;
 Crystal structure of
 bis(acetato-\k<i>O</i>)diaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)
;
_journal_coeditor_code           GW2147
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m326
_journal_page_last               m327
_journal_paper_doi               10.1107/S1600536814017814
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Mn (C2 H3 O2)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_moiety         'C14 H18 Mn N2 O6'
_chemical_formula_sum            'C14 H18 Mn N2 O6'
_chemical_formula_weight         365.24
_chemical_name_systematic
Bis(acetato-\k<i>O</i>)diaqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')manganese(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 98.926(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8494(8)
_cell_length_b                   8.1434(5)
_cell_length_c                   15.5918(10)
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.23
_cell_volume                     1611.73(18)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick 2008)'
_computing_publication_material  'SHELXTL (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11092
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.914
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+0.7672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                2469
_reflns_number_total             2820
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gw2147sup1.cif
_cod_data_source_block           I
_cod_database_code               2239898
_cod_database_fobs_code          2239898
_shelx_estimated_absorpt_t_min   0.784
_shelx_estimated_absorpt_t_max   0.876
_shelx_res_checksum              74573
_shelxl_version_number           .2013