Bis[bis(benzimidazol-2-ylmethyl)amine]-κ^3^<i>N</i>,<i>N</i>',<i>N</i>'';κ^2^<i>N</i>,<i>N</i>'-chloromanganese(II) chloride methanol trisolvate
Zhou, Qing-Hua; Yang, Pin; Acta Crystallographica Section E 61 (2005) m1292–m1294; doi:10.1107/S1600536805017678

data_2206325
_publ_section_title
;Bis[bis(benzimidazol-2-ylmethyl)amine]-\k^3^<i>N</i>,<i>N</i>',<i>N</i>'';\k^2^<i>N</i>,<i>N</i>'-chloromanganese(II)
 chloride methanol trisolvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1292
_journal_page_last               m1294
_journal_paper_doi               10.1107/S1600536805017678
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Mn (C16 H15 N5)2 Cl] Cl, 3C H4 O'
_chemical_formula_moiety         'C32 H30 Cl Mn N10, Cl, 3C H4 O'
_chemical_formula_sum            'C35 H42 Cl2 Mn N10 O3'
_chemical_formula_weight         776.63
_chemical_name_systematic
;
dichloro[bis(bis(benzimidazol-2-ylmethyl)-amine)]
manganese(II) methanol trisolvate
;
_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                 98.794(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.161(3)
_cell_length_b                   11.905(3)
_cell_length_c                   25.144(7)
_cell_measurement_reflns_used    2271
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      2.3
_cell_volume                     3893.3(17)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w 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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15680
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.097
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0102P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.066
_refine_ls_wR_factor_ref         0.071
_reflns_number_gt                3596
_reflns_number_total             6860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6017.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        3893.2(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206325
_cod_database_fobs_code          2206325