Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ<i>N</i>^1^]manganese(II) decahydrate
Piao, Ying-Ai; Xuan, Zhen-Yu; Acta Crystallographica Section E 67 (2011) m1072–; doi:10.1107/S1600536811025335

data_2231151
_publ_section_title
;
 Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-\k<i>N</i>^1^]manganese(II)
 decahydrate
;
_journal_coeditor_code           HY2445
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1072
_journal_paper_doi               10.1107/S1600536811025335
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C9 H6 N3 O2)2 (H2 O)4], 10H2 O'
_chemical_formula_moiety         'C18 H20 Mn N6 O8, 10(H2 O)'
_chemical_formula_sum            'C18 H40 Mn N6 O18'
_chemical_formula_weight         683.50
_chemical_name_systematic
;
Tetraaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-
\k<i>N</i>^1^]manganese(II) decahydrate
;
_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                 112.2140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9966(13)
_cell_length_b                   7.9393(4)
_cell_length_c                   16.8495(9)
_cell_measurement_reflns_used    3198
_cell_measurement_temperature    76(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      0.99
_cell_volume                     3219.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      76(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8592
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+1.9266P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                2760
_reflns_number_total             3189
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2445.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2231151
_cod_database_fobs_code          2231151