[2-(2-Pyridyl)-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]bis(<i>p</i>-toluato-κ^2^<i>O</i>,<i>O</i>')manganese(II)
Ma, Cheng-Bing; Chen, Chang-Neng; Liu, Qiu-Tian; Acta Crystallographica Section C 63 (2007) m618–m621; doi:10.1107/S0108270107055023

data_2016351
_publ_section_title
'[2-(2-Pyridyl)-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]bis(<i>p</i>-toluato-\k^2^<i>O</i>,<i>O</i>')manganese(II)'
_journal_coeditor_code           SK3169
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m618
_journal_page_last               m621
_journal_paper_doi               10.1107/S0108270107055023
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn (C8 H7 O2)2 (C12 H9 N3)]'
_chemical_formula_moiety         'C28 H23 Mn N3 O4'
_chemical_formula_sum            'C28 H23 Mn N3 O4'
_chemical_formula_weight         520.43
_chemical_name_systematic
;
[2-(2-Pyridyl)benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^]bis(p-toluato-
\k^2^<i>O</i>,<i>O'</i>)manganese(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                 100.368(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.582(2)
_cell_length_b                   17.482(5)
_cell_length_c                   18.731(5)
_cell_measurement_reflns_used    5667
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.21
_cell_volume                     2442.2(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material
'SHELXTL (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury CCD Diffractometer'
_diffrn_measurement_method       'phi and omega 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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18797
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  .8900
_exptl_absorpt_correction_T_min  .7600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          .46
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0640P)^2^+0.2429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                4584
_reflns_number_total             5561
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3169.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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (15 times).

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.

'_geom_bond_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (15
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2442.3(11)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016351
_cod_database_fobs_code          2016351