Diaquadichloridobis(pyridine-κ<i>N</i>)manganese(II)
Karthikeyan, M.; Karthikeyan, S.; Manimaran, Bala.; Acta Crystallographica Section E 67 (2011) m1367–; doi:10.1107/S160053681103546X

data_2231998
_publ_section_title
;
 Diaquadichloridobis(pyridine-\k<i>N</i>)manganese(II)
;
_journal_coeditor_code           NG5215
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1367
_journal_paper_doi               10.1107/S160053681103546X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn Cl2 (C5 H5 N)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H14 Cl2 Mn N2 O2'
_chemical_formula_sum            'C10 H14 Cl2 Mn N2 O2'
_chemical_formula_weight         320.07
_chemical_name_systematic
;
Diaquadichloridobis(pyridine-\k<i>N</i>)manganese(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.931(7)
_cell_angle_beta                 103.499(7)
_cell_angle_gamma                96.969(6)
_cell_formula_units_Z            1
_cell_length_a                   6.2290(5)
_cell_length_b                   6.6327(5)
_cell_length_c                   8.6831(7)
_cell_measurement_reflns_used    1883
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8304
_cell_measurement_theta_min      2.5864
_cell_volume                     322.30(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  '<i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9821
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1951
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_number         2344
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(<i>CrysAlis PRO</i>; Oxford Diffraction, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             163
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         1137
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+0.1426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                1031
_reflns_number_total             1137
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5215.cif
_cod_data_source_block           I
_cod_original_cell_volume        322.30(4)
_cod_database_code               2231998
_cod_database_fobs_code          2231998