Aqua-chloridobis(2-{[3-(morpholin-4-yl)prop-yl]imino-meth-yl}phenolato)manganese(III) monohydrate.
Ikmal Hisham, Nurul Azimah; Khaledi, Hamid; Mohd Ali, Hapipah; Acta crystallographica. Section E, Structure reports online 67 (2011) m1044–5; doi:10.1107/S1600536811026493

data_2311107
_publ_section_title
;
 Aqua-chloridobis(2-{[3-(morpholin-4-yl)prop-yl]imino-meth-yl}phenolato)manganese(III)
 monohydrate.
;
_journal_coeditor_code           IS2745
_journal_issue                   'Pt 8'
_journal_name_full
'Acta crystallographica. Section E, Structure reports online'
_journal_page_first              m1044
_journal_page_last               5
_journal_paper_doi               10.1107/S1600536811026493
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C14 H19 N2 O2)2 Cl (H2 O)], H2 O'
_chemical_formula_moiety         'C28 H40 Cl Mn N4 O5, H2 O'
_chemical_formula_sum            'C28 H42 Cl Mn N4 O6'
_chemical_formula_weight         621.05
_chemical_name_systematic
;
Aquachloridobis(2-{[3-(morpholin-4-
yl)propyl]iminomethyl}phenolato)manganese(III) monohydrate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                95.5400(10)
_cell_angle_beta                 90.306(2)
_cell_angle_gamma                104.2290(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4831(2)
_cell_length_b                   12.4169(3)
_cell_length_c                   12.9518(3)
_cell_measurement_reflns_used    3220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.22
_cell_volume                     1470.72(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and <i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13272
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.8916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6393
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0387
_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^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                4740
_reflns_number_total             6393
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2745sup1.cif
_cod_data_source_block           I
_cod_database_code               2311107