(1,1,1-Tris{[<i>N</i>-(2-pyridylmethyl)-<i>N</i>-methylamino]methyl}ethane-κ^6^<i>N</i>)manganese(II) bis(perchlorate)
Lars Duelund; Alan Hazell; Hans Toftlund; Acta Crystallographica Section E 63 (2007) m1177–m1178; doi:10.1107/S1600536807012020

data_2212902
_publ_section_title
;(1,1,1-Tris{[<i>N</i>-(2-pyridylmethyl)-<i>N</i>-methylamino]methyl}ethane-\k^6^<i>N</i>)manganese(II)
 bis(perchlorate)
;
_journal_coeditor_code           HB2327
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1177
_journal_page_last               m1178
_journal_paper_doi               10.1107/S1600536807012020
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C26 H36 N6)] (Cl O4)2'
_chemical_formula_moiety         'C26 H36 Mn N6 2+ , 2Cl O4 -'
_chemical_formula_sum            'C26 H36 Cl2 Mn N6 O8'
_chemical_formula_weight         686.45
_chemical_name_common            '[Mn(tptMetame)](ClO4)2'
_chemical_name_systematic
;
(1,1,1-Tris{[N-(2-pyridylmethyl)-N-methylamino]methyl}ethane-
\k^6^N)manganese(II) bis(perchlorate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 94.064(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.3685(10)
_cell_length_b                   20.924(2)
_cell_length_c                   14.1957(14)
_cell_measurement_reflns_used    5800
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      1.95
_cell_volume                     3072.0(5)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and KRYSTAL'
_computing_publication_material  KRYSTAL
_computing_structure_refinement
'modified ORFLS (Busing <i>et al.</i>,  1962) and KRYSTAL'
_computing_structure_solution
'SIR97 (Altomare <i>et al.</i>,  1997) and KRYSTAL (Hazell, 1995)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36661
_diffrn_reflns_reduction_process 36661
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.57(8)
_refine_diff_density_min         -0.67(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    14
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6851
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.00097
_refine_ls_shift/su_mean         0.00007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/{[\s~cs~(F^2^)+B+ (1+A)^2^]^1/2^-|F|}^2^, where A = 0.03 and B = 0.30'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.036
_reflns_number_gt                6851
_reflns_number_total             8956
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            hb2327.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 44 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2212902
_cod_database_fobs_code          2212902