{1,8-Bis[2-(1-benzyl-1<i>H</i>-imidazol-3-ylmethyl-κ<i>C</i>^2^)phenoxy]-3,6-dioxaoctane-κ^2^<i>O</i>^3^,<i>O</i>^6^}mercury(II) bis(hexaflourophosphate) nitromethane solvate
Da-Bin Qin; Hai-Bin Song; Feng-Bo Xu; Qing-Shang Li; Zheng-Zhi Zhang; Acta Crystallographica Section E 61 (2005) m826–m827; doi:10.1107/S1600536805009943

data_2205684
_publ_section_title
;{1,8-Bis[2-(1-benzyl-1<i>H</i>-imidazol-3-ylmethyl-\k<i>C</i>^2^)phenoxy]-3,6-dioxaoctane-\k^2^<i>O</i>^3^,<i>O</i>^6^}mercury(II)
 bis(hexaflourophosphate) nitromethane solvate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m826
_journal_page_last               m827
_journal_paper_doi               10.1107/S1600536805009943
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Hg (C40 H42 N4 O4)] (P F6)2 , C H3 N O2'
_chemical_formula_moiety         'C40 H42 Hg N4 O4 2+ , 2F6 P - , C H3 N O2'
_chemical_formula_sum            'C41 H45 F12 Hg N5 O6 P2'
_chemical_formula_weight         1194.35
_chemical_name_systematic
;
{1,8-Bis[2-(1-benzyl-1H-imidazol-3-ylmethyl-\kC^2^)phenoxy]-3,6-dioxaoctane-
\k^2^O^3^,O^6^}mercury(II) bis(hexaflourophosphate) nitromethane solvate
;
_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           SHELXL97
_cell_angle_alpha                89.721(5)
_cell_angle_beta                 85.328(6)
_cell_angle_gamma                66.677(4)
_cell_formula_units_Z            2
_cell_length_a                   10.729(3)
_cell_length_b                   12.116(3)
_cell_length_c                   19.552(6)
_cell_measurement_reflns_used    932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.30
_cell_measurement_theta_min      2.30
_cell_volume                     2325.1(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12192
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.910
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         8170
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0571P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                6318
_reflns_number_total             8170
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6480.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               2205684
_cod_database_fobs_code          2205684