Bis[3-(salicylideneamino-<i>O</i>,<i>N</i>)propanolato]manganese(III) perchlorate
Zhang, Cungen; Wu, Dan; Sun, Jie; Kong, Xiangfu; Acta Crystallographica Section C 56 (2000) e10–e11; doi:10.1107/S0108270199016273

data_2010581
_publ_section_title
;
 Bis[3-(salicylideneamino-<i>O</i>,<i>N</i>)propanolato]manganese(III)
 perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e10
_journal_page_last               e11
_journal_paper_doi               10.1107/S0108270199016273
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Mn (C10 H12 N O2)2] Cl O4'
_chemical_formula_moiety         'C20 H24 Mn N2 O4 1+, Cl O4 1-'
_chemical_formula_sum            'C20 H24 Cl Mn N2 O8'
_chemical_formula_weight         510.81
_chemical_name_systematic
; [Bis-(salicylaldeneamino-3-
propanolato)manganese(III)] perchlorate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.359(4)
_cell_length_b                   6.8980(10)
_cell_length_c                   18.256(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      13.34
_cell_volume                     2163.8(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1992)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_publication_material
'TEXSAN FINISH (Molecular Structure Corporation, 1985)'
_computing_structure_refinement
'TEXSAN LS (Molecular Structure Corporation, 1985)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .028
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            2604
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        .02
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .784
_exptl_absorpt_correction_T_max  .855
_exptl_absorpt_correction_T_min  .804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'azimuthal scans (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      1.57
_exptl_crystal_density_method
'flotation in 1,2-dibromoethane and cyclohexane'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .41
_refine_diff_density_min         -.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1598
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           .039
_refine_ls_shift/su_max          .028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .048
_reflns_number_gt                1598
_reflns_number_total             2604
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            qb0160.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2163.8(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H24 Cl Mn N2 O8 '
_cod_database_code               2010581
_cod_database_fobs_code          2010581