[μ-1,1'-(Butane-1,4-diyl)di-1<i>H</i>-benzimidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^]bis{[<i>N</i>,<i>N</i>'-bis(carboxymethyl)ethylenediamine-<i>N</i>,<i>N</i>'-diacetato-κ^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>N</i>,<i>N</i>']mercury(II)} methanol disolvate
Zhu, Xue-Wen; Xiao, Bo; Yin, Zhi-Gang; Qian, Heng-Yu; Li, Gang-Sen; Acta Crystallographica Section E 65 (2009) m912–; doi:10.1107/S1600536809026221

data_2222783
_publ_section_title
;[\m-1,1'-(Butane-1,4-diyl)di-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^3^:<i>N</i>^3'^]bis{[<i>N</i>,<i>N</i>'-bis(carboxymethyl)ethylenediamine-<i>N</i>,<i>N</i>'-diacetato-\k^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>N</i>,<i>N</i>']mercury(II)}
 methanol disolvate
;
_journal_coeditor_code           LH2830
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m912
_journal_paper_doi               10.1107/S1600536809026221
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Hg2 (C10 H14 N2 O8)2 (C18 H18 N4)], 2C H4 O'
_chemical_formula_moiety         'C38 H46 Hg2 N8 O16, 2(C H4 O)'
_chemical_formula_sum            'C40 H54 Hg2 N8 O18'
_chemical_formula_weight         1336.09
_chemical_name_systematic
;
[\m-1,1'-(Butane-1,4-diyl)di-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^3^:
<i>N</i>^3'^]bis{[<i>N</i>,<i>N</i>'-bis(carboxymethyl)ethylenediamine-
<i>N</i>,<i>N</i>'-diacetato-\k^5^<i>O</i>,<i>O</i>',<i>O</i>'',<i>N</i>,
<i>N</i>']mercury(II)} methanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.035(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.274(2)
_cell_length_b                   19.990(3)
_cell_length_c                   11.4717(17)
_cell_measurement_reflns_used    2608
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.36
_cell_volume                     2285.7(7)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14826
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    6.793
_exptl_absorpt_correction_T_max  0.29
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.602
_refine_ls_abs_structure_details Refinement
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.08P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                3744
_reflns_number_total             4397
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2830.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_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222783
_cod_database_fobs_code          2222783