<i>catena</i>-Poly[[[diaquamanganese(II)]bis(μ-1<i>H</i>-benzimidazole-5-carboxylato)-κ^2^<i>N</i>^3^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^3^] dihydrate]
Deng, Qian-Jun; Zeng, Ming-Hua; Liang, Hong; Ng, Seik Weng; Huang, Ke-Long; Acta Crystallographica Section E 62 (2006) m1293–m1295; doi:10.1107/S1600536806016291

data_2209345
_publ_section_title
;<i>catena</i>-Poly[[[diaquamanganese(II)]bis(\m-1<i>H</i>-benzimidazole-5-carboxylato)-\k^2^<i>N</i>^3^:<i>O</i>;\k^2^<i>O</i>:<i>N</i>^3^]
 dihydrate]
;
_journal_coeditor_code           WW2003
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1293
_journal_page_last               m1295
_journal_paper_doi               10.1107/S1600536806016291
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Mn (C8 H5 N2 O2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C16 H14 Mn N4 O6, 2H2 O'
_chemical_formula_sum            'C16 H18 Mn N4 O8'
_chemical_formula_weight         449.28
_chemical_name_systematic
;
catena-Poly[[[diaquamanganese(II)]bis(\m-1H-benzimidazole-5-carboxylato-)-
\k^2^N^3^:O;\k^2^O:N^3^] dihydrate]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.543(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.246(2)
_cell_length_b                   9.0760(10)
_cell_length_c                   14.198(2)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.9
_cell_measurement_theta_min      3.1
_cell_volume                     1821.3(4)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'atomic coordinates taken from the analog (Liu <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Bruker SMART 1K area-detector'
_diffrn_measurement_method       '\f and \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  0.014
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4919
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         2.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.028
_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^)+(0.0518P)^2^+0.9912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.077
_refine_ls_wR_factor_ref         0.082
_reflns_number_gt                1667
_reflns_number_total             1966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww2003.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        1821.4(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209345