[μ-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)hexane-1,6-diamine]bis[dichloridomanganese(II)]
Hwang, In-Chul; Kim, Nam-Ho; Ha, Kwang; Acta Crystallographica Section E 65 (2009) m249–; doi:10.1107/S1600536809003663

data_2221033
_publ_section_title
'[\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)hexane-1,6-diamine]bis[dichloridomanganese(II)]'
_journal_coeditor_code           CS2107
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m249
_journal_paper_doi               10.1107/S1600536809003663
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Mn2 Cl4 (C30 H36 N6)]'
_chemical_formula_moiety         'C30 H36 Cl4 Mn2 N6'
_chemical_formula_sum            'C30 H36 Cl4 Mn2 N6'
_chemical_formula_weight         732.33
_chemical_name_systematic
;[\m-<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-Tetrakis(2-pyridylmethyl)hexane-1,6-
diamine]bis[dichloridomanganese(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
_cell_angle_alpha                83.309(3)
_cell_angle_beta                 88.329(3)
_cell_angle_gamma                66.666(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7149(13)
_cell_length_b                   8.4660(14)
_cell_length_c                   14.263(2)
_cell_measurement_reflns_used    886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.64
_cell_volume                     849.4(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    '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 0.980
_diffrn_measured_fraction_theta_max 0.963
_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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4845
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.294
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0564P)^2^+0.3638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                2705
_reflns_number_total             3368
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2107.cif
_cod_data_source_block           I
_cod_database_code               2221033
_cod_database_fobs_code          2221033