<i>trans</i>-Bis(cyano-κ<i>C</i>)(1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>)manganese(III) perchlorate, a low-spin manganese(III) complex
Mossin, Susanne; Sørensen, Henning Osholm; Weihe, Høgni; Acta Crystallographica Section C 58 (2002) m204–m206; doi:10.1107/S0108270102001713

data_2012667
_publ_section_title
;<i>trans</i>-Bis(cyano-\k<i>C</i>)(1,4,8,11-tetraazacyclotetradecane-\k^4^<i>N</i>)manganese(III)
 perchlorate, a low-spin manganese(III) complex
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m204
_journal_page_last               m206
_journal_paper_doi               10.1107/S0108270102001713
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Mn (C N)2 (C10 H24 N4)] (Cl O4)'
_chemical_formula_moiety         'C12 H24 Mn N6 + , Cl O4 -'
_chemical_formula_sum            'C12 H24 Cl Mn N6 O4'
_chemical_formula_weight         406.76
_chemical_name_systematic
;
trans-Bis(cyano-\kC)(1,4,8,11-tetraazacyclotetradecane-\k^4^N)manganese(III)
perchlorate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7599(3)
_cell_length_b                   13.3609(8)
_cell_length_c                   19.0240(5)
_cell_measurement_reflns_used    474
_cell_measurement_temperature    122.0(10)
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      4.4
_cell_volume                     1718.22(14)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'EvalCCD (Duisenberg, 1998) and DREAD (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      122.0(10)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\q and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_av_sigmaI/netI    0.054
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            39637
_diffrn_reflns_theta_full        30.26
_diffrn_reflns_theta_max         30.26
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Coppens, 1970)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.94
_refine_ls_abs_structure_details 'Flack (1983), 2180 Friedel pairs'
_refine_ls_abs_structure_Flack   0.57(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.058
_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^)+(0.0705P)^2^+5.3702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.148
_refine_ls_wR_factor_ref         0.159
_reflns_number_gt                4366
_reflns_number_total             5077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tr1013.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2012667
_cod_database_fobs_code          2012667