Perchlorato[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-pyridylmethyl)cyclohexane-1,2-diamine]manganese(II) perchlorate
Hwang, In-Chul; Ha, Kwang; Acta Crystallographica Section E 64 (2008) m1178–; doi:10.1107/S1600536808025804

data_2219476
_publ_section_title
;Perchlorato[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-pyridylmethyl)cyclohexane-1,2-diamine]manganese(II)
 perchlorate
;
_journal_coeditor_code           ZL2134
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1178
_journal_paper_doi               10.1107/S1600536808025804
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn (Cl O4) (C30 H34 N6)] Cl O4'
_chemical_formula_moiety         'C30 H34 Cl Mn N6 O4 + , Cl O4 -'
_chemical_formula_sum            'C30 H34 Cl2 Mn N6 O8'
_chemical_formula_weight         732.47
_chemical_name_systematic
;
Perchlorato[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(2-
pyridylmethyl)cyclohexane-1,2-diamine]manganese(II) perchlorate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.987(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.223(5)
_cell_length_b                   14.121(5)
_cell_length_c                   16.504(6)
_cell_measurement_reflns_used    3537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.859
_cell_measurement_theta_min      2.563
_cell_volume                     3187(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_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  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.58
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.295
_refine_ls_abs_structure_details 'Flack (1983), with 1804 Friedel pairs'
_refine_ls_abs_structure_Flack   0.007(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0389
_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^)+(0.103P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                4446
_reflns_number_total             5412
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2134.cif
_cod_data_source_block           I
_cod_original_cell_volume        3186.6(19)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2219476
_cod_database_fobs_code          2219476