Bis(1<i>H</i>-benzimidazole-κ<i>N</i>^3^)bis[2-(naphthalen-1-yl)acetato-κ^2^<i>O</i>,<i>O</i>']manganese(II) monohydrate
Zhang, Zhen-Ming; Yin, Fu-Jun; Li, Shu-An; Wang, Li-Ping; Acta Crystallographica Section E 68 (2012) m328–; doi:10.1107/S1600536812007441

data_2233881
_publ_section_title
;
 Bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)bis[2-(naphthalen-1-yl)acetato-\k^2^<i>O</i>,<i>O</i>']manganese(II)
 monohydrate
;
_journal_coeditor_code           HY2515
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m328
_journal_paper_doi               10.1107/S1600536812007441
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn (C12 H9 O2)2 (C7 H6 N2)2], H2 O'
_chemical_formula_moiety         'C38 H30 Mn N4 O4, H2 O'
_chemical_formula_sum            'C38 H32 Mn N4 O5'
_chemical_formula_weight         679.62
_chemical_name_systematic
;
Bis(1<i>H</i>-benzimidazole-\k<i>N</i>^3^)bis[2-(naphthalen-1-yl)acetato-
\k^2^<i>O</i>,<i>O</i>']manganese(II) monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.148(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.654(7)
_cell_length_b                   20.013(12)
_cell_length_c                   14.329(12)
_cell_measurement_reflns_used    1147
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.98
_cell_measurement_theta_min      2.25
_cell_volume                     3210(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12089
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_correction_T_min  0.9551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0440
_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^)+(0.0307P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                1819
_reflns_number_total             2830
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2515.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2233881
_cod_database_fobs_code          2233881