Diacetato[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylidene)cyclohexane-1,2-diamine]manganese(II) hexahydrate
Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 64 (2008) m453–; doi:10.1107/S160053680800353X

data_2217749
_publ_section_title
;Diacetato[<i>N</i>,<i>N</i>'-bis(2-pyridylmethylidene)cyclohexane-1,2-diamine]manganese(II)
 hexahydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m453
_journal_paper_doi               10.1107/S160053680800353X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn(C2 H3 O2)2 (C18 H20 N4)], 6H2 O'
_chemical_formula_moiety         'C22 H26 Mn N4 O4, 6(H2 O)'
_chemical_formula_sum            'C22 H38 Mn N4 O10'
_chemical_formula_weight         573.50
_chemical_name_systematic
;
Diacetato[N,N'-bis(2-pyridylmethylidene)cyclohexane-1,2-diamine]manganese(II)
hexahydrate
;
_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                79.0490(10)
_cell_angle_beta                 85.1950(10)
_cell_angle_gamma                71.4840(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5124(5)
_cell_length_b                   11.6768(7)
_cell_length_c                   15.1971(10)
_cell_measurement_reflns_used    5115
_cell_measurement_temperature    243(2)
_cell_measurement_theta_max      26.366
_cell_measurement_theta_min      2.497
_cell_volume                     1405.83(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11880
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0678P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                4641
_reflns_number_total             5710
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2316.cif
_cod_data_source_block           I
_cod_database_code               2217749
_cod_database_fobs_code          2217749