Chlorido[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]manganese(II) chloride monohydrate
Ya-Mei Pei; Chun-Shan Zhou; Xiang-Gao Meng; Li Wang; Chang-Lin Liu; Acta Crystallographica Section E 63 (2007) m1571–m1572; doi:10.1107/S1600536807021034

data_2213873
_publ_section_title
;Chlorido[<i>N</i>,<i>N</i>,<i>N</i>',<i>N</i>'-tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-diamine]manganese(II)
 chloride monohydrate
;
_journal_coeditor_code           LH2366
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1571
_journal_page_last               m1572
_journal_paper_doi               10.1107/S1600536807021034
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Mn Cl (C34 H32 N10)] Cl, H2 O'
_chemical_formula_moiety         'C34 H32 Cl Mn N10 +, Cl -, H2 O'
_chemical_formula_sum            'C34 H34 Cl2 Mn N10 O'
_chemical_formula_weight         724.55
_chemical_name_systematic
;
Chlorido[N,N,N',N'-tetrakis(benzimidazol-2-ylmethyl)ethane-1,2-
diamine]manganese(II) chloride monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.380(4)
_cell_angle_beta                 84.743(4)
_cell_angle_gamma                77.753(4)
_cell_formula_units_Z            2
_cell_length_a                   9.790(2)
_cell_length_b                   12.657(3)
_cell_length_c                   16.039(4)
_cell_measurement_reflns_used    8006
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.35
_cell_volume                     1885.8(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.3\% wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus sealed Siemens Mo tube'
_diffrn_radiation_type           'Mo k\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20876
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         8156
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.1012P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                6487
_reflns_number_total             8156
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2366.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2213873
_cod_database_fobs_code          2213873