Di-μ~2~-acetato-bis[μ~2~-<i>N</i>,<i>N</i>'-bis(salicylidene)butane-1,4-diaminato]trimanganese(II)
Ma, Ji-Long; You, Zhong-Lu; Zhu, Hai-Liang; Acta Crystallographica Section E 61 (2005) m1286–m1288; doi:10.1107/S1600536805017423

data_2206232
_publ_section_title
Di-\m~2~-acetato-bis[\m~2~-<i>N</i>,<i>N</i>'-bis(salicylidene)butane-1,4-diaminato]trimanganese(II)
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1286
_journal_page_last               m1288
_journal_paper_doi               10.1107/S1600536805017423
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn3 (C18 H18 N2 O2)2 (C2 H3 O2)2]'
_chemical_formula_moiety         'C40 H42 Mn3 N4 O8'
_chemical_formula_sum            'C40 H42 Mn3 N4 O8'
_chemical_formula_weight         871.60
_chemical_name_systematic
;
Di-\m~2~-acetato-bis[\m~2~-N,N'-bis(salicylidene)butane-1,4-
diaminato]trimanganese(II)
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.126(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.190(5)
_cell_length_b                   16.756(9)
_cell_length_c                   12.690(7)
_cell_measurement_reflns_used    1726
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.073
_cell_measurement_theta_min      2.536
_cell_volume                     1946.3(18)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            10096
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.7853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0369P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                2059
_reflns_number_total             3432
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6439.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        1946.3(19)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206232
_cod_database_fobs_code          2206232