{2,6-Bis[bis(2-pyridylmethyl)aminomethyl]pyridine}manganese(II) bis(perchlorate) 0.435-hydrate
Alan Hazell; Hans Toftlund; Acta Crystallographica Section E 63 (2007) m328–m329; doi:10.1107/S1600536806056169

data_2212032
_publ_section_title
;
 {2,6-Bis[bis(2-pyridylmethyl)aminomethyl]pyridine}manganese(II)
 bis(perchlorate) 0.435-hydrate
;
_journal_coeditor_code           BI2132
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m328
_journal_page_last               m329
_journal_paper_doi               10.1107/S1600536806056169
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C31 H31 N7)] (Cl O4)2, 0.435H2 O'
_chemical_formula_moiety         'C31 H31 Mn1 N7 2+ , 2Cl O4 - , 0.435H2 O'
_chemical_formula_sum            'C31 H31.87 Cl2 Mn N7 O8.435'
_chemical_formula_weight         763.34
_chemical_name_common            'MnBPABTA diperchlorate hydrate'
_chemical_name_systematic
;{2,6-Bis[bis(2-pyridylmethyl)amino]methylpyridine}manganese(II)
 bis(perchlorate)
0.435-hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 108.7330(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.9038(9)
_cell_length_b                   12.3825(8)
_cell_length_c                   18.6470(10)
_cell_measurement_reflns_used    7479
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.84
_cell_measurement_theta_min      2.00
_cell_volume                     3258.9(3)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  KRYSTAL
_computing_structure_refinement  'KRYSTAL (Hazell, 1995)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.038
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35942
_diffrn_reflns_reduction_process 35942
_diffrn_reflns_theta_full        29.84
_diffrn_reflns_theta_max         29.84
_diffrn_reflns_theta_min         2.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1573.4
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7918
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/{[\s~cs~(F^2^+B)+(1+A)F^2^]^1/2^ - |F|}^2^, where A = 0.03 and B = 2.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.037
_reflns_number_gt                7918
_reflns_number_total             9357
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bi2132.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_thermal_displace_type' value 'UISO' changed to 'Uiso'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (32 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' value 'UISO' changed to 'Uiso'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (32
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3258.9(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C31 H31.87 Cl2 Mn1 N7 O8.435'
_cod_database_code               2212032
_cod_database_fobs_code          2212032