{(<i>R</i>)-1,1'-Bis(1-naphthylmethyl)-3,3'-[1,1'-binaphthyl-2,2'-diyldi(oxyethylene)]di-1<i>H</i>-imidazol-2-yl}mercury(II) bis(hexafluoridophosphate) acetonitrile 3.5-solvate
Jin Lin; Gui-Ying Dong; Acta Crystallographica Section E 63 (2007) m1802–m1802; doi:10.1107/S1600536807026682

data_2214135
_publ_section_title
;{(<i>R</i>)-1,1'-Bis(1-naphthylmethyl)-3,3'-[1,1'-binaphthyl-2,2'-diyldi(oxyethylene)]di-1<i>H</i>-imidazol-2-yl}mercury(II)
 bis(hexafluoridophosphate) acetonitrile 3.5-solvate
;
_journal_coeditor_code           CV2254
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1802
_journal_page_last               m1802
_journal_paper_doi               10.1107/S1600536807026682
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Hg (C52 H42 N4 O2)] (P F6)2, 3.5C2 H3 N'
_chemical_formula_moiety         'C52 H42 Hg N4 O2 2+, 2(F6 P -), 3.5(C2 H3 N)'
_chemical_formula_sum            'C59 H52.5 F12 Hg N7.5 O2 P2'
_chemical_formula_weight         1389.12
_chemical_name_systematic
;
{(R)-1,1'-Bis(1-naphthylmethyl)-3,3'-[1,1'-binaphthyl-2,2'-
diyldi(oxyethylene)]di-1H-imidazol-2-yl}mercury(II)
bis(hexafluoridophosphate)
acetonitrile 3.5-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           SHELXTL
_cell_angle_alpha                94.448(6)
_cell_angle_beta                 107.027(6)
_cell_angle_gamma                92.066(7)
_cell_formula_units_Z            2
_cell_length_a                   12.266(4)
_cell_length_b                   14.908(6)
_cell_length_c                   16.946(6)
_cell_measurement_reflns_used    923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      2.76
_cell_volume                     2948.4(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17133
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_T_max  0.7824
_exptl_absorpt_correction_T_min  0.63424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1386
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.776
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         11938
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                8762
_reflns_number_total             11938
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2254.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_original_formula_sum        'C59 H52.5 F12 Hg1 N7.5 O2 P2'
_cod_database_code               2214135
_cod_database_fobs_code          2214135