Dichlorido[2-(pyridin-2-yl)-<i>N</i>-(pyridin-2-ylmethylidene)ethanamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'']manganese(II) monohydrate
Tinguiano, Daniel; Thiam, Ibrahima Elhadj; Dieng, Moussa; Gaye, Mohamed; Retailleau, Pascal; Acta Crystallographica Section E 68 (2012) m1250–; doi:10.1107/S1600536812037877

data_2236202
_publ_section_title
;
 Dichlorido[2-(pyridin-2-yl)-<i>N</i>-(pyridin-2-ylmethylidene)ethanamine-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'']manganese(II)
 monohydrate
;
_journal_coeditor_code           FK2065
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1250
_journal_paper_doi               10.1107/S1600536812037877
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mn Cl2 (C13 H13 N3)], H2 O'
_chemical_formula_moiety         'C13 H13 Cl2 Mn N3, H2 O'
_chemical_formula_sum            'C13 H15 Cl2 Mn N3 O'
_chemical_formula_weight         355.12
_chemical_name_systematic
;
Dichlorido[2-(pyridin-2-yl)-<i>N</i>-(pyridin-2-ylmethylidene)ethanamine-
\k^3^<i>N</i>,<i>N</i>',<i>N</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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.009(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.173(3)
_cell_length_b                   8.8260(10)
_cell_length_c                   18.088(2)
_cell_measurement_reflns_used    4419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.350
_cell_measurement_theta_min      0.407
_cell_volume                     3053.4(7)
_computing_cell_refinement
'<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_collection
'<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_data_reduction
'<i>CrystalClear-SM Expert</i> (Rigaku, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) and <i>CRYSTALBUILDER</i> (Welter, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13865
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SCALEPACK in <i>CrystalClear-SM Expert</i> (Rigaku, 2009)]'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2773
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0437
_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^)+(0.0548P)^2^+3.8894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2039
_reflns_number_total             2774
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fk2065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2236202
_cod_database_fobs_code          2236202