(Acetato-κ<i>O</i>)diaqua[2-(1<i>H</i>-benzotriazol-1-yl)acetato-κ<i>O</i>](1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) dihydrate
Zeng, Ling; Acta Crystallographica Section E 68 (2012) m329–; doi:10.1107/S1600536812007404

data_2233860
_publ_section_title
;
 (Acetato-\k<i>O</i>)diaqua[2-(1<i>H</i>-benzotriazol-1-yl)acetato-\k<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)
 dihydrate
;
_journal_coeditor_code           HB6645
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m329
_journal_paper_doi               10.1107/S1600536812007404
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Mn (C8 H6 N3 O2) (C2 H3 O2) (C12 H8 N2) (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C22 H21 Mn N5 O6, 2(H2 O)'
_chemical_formula_sum            'C22 H25 Mn N5 O8'
_chemical_formula_weight         542.41
_chemical_name_systematic
;
(Acetato-\k<i>O</i>)diaqua[2-(1<i>H</i>-benzotriazol-1-yl)acetato-
\k<i>O</i>](1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>') manganese(II)
dihydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.8770(10)
_cell_length_b                   17.383(3)
_cell_length_c                   20.033(3)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.34
_cell_volume                     2394.8(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16178
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.9088
_exptl_absorpt_correction_T_min  0.8777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.155
_refine_ls_abs_structure_details 'Flack (1983), 1798 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.028(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4247
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0266
_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^)+(0.0345P)^2^+0.2440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                3921
_reflns_number_total             4247
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6645.cif
_cod_data_source_block           I
_cod_original_cell_volume        2394.9(6)
_cod_database_code               2233860
_cod_database_fobs_code          2233860