Diaqua[<i>N</i>,<i>N</i>'-bis(salicylidene)propanediamine(2–)]manganese(III) chloride
Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 63 (2007) m2337–m2337; doi:10.1107/S1600536807039475

data_2215190
_publ_section_title
;Diaqua[<i>N</i>,<i>N</i>'-bis(salicylidene)propanediamine(2--)]manganese(III)
 chloride
;
_journal_coeditor_code           KP2127
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2337
_journal_page_last               m2337
_journal_paper_doi               10.1107/S1600536807039475
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C17 H16 N2 O2) (H2 O)2] Cl'
_chemical_formula_moiety         'C17 H20 Mn N2 O4 +, Cl -'
_chemical_formula_sum            'C17 H20 Cl Mn N2 O4'
_chemical_formula_weight         406.74
_chemical_name_common
;
Diaqua[N,N'-bis(salicylidene)propylene-1,3-diiminato]manganese(III) chloride
;
_chemical_name_systematic
;diaqua{2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}manganese(III)
chloride
;
_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
_cell_angle_alpha                102.622(2)
_cell_angle_beta                 92.777(2)
_cell_angle_gamma                92.852(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6540(8)
_cell_length_b                   10.2633(10)
_cell_length_c                   11.5050(12)
_cell_measurement_reflns_used    3154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.614
_cell_measurement_theta_min      2.412
_cell_volume                     879.21(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12748
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0313P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                2333
_reflns_number_total             3030
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2127.cif
_cod_data_source_block           I
_cod_database_code               2215190
_cod_database_fobs_code          2215190