[3,3'-Bis(1-naphthylmethyl)-1,1'-(2,2'-oxydiethylene)bis(imidazol-2-ylidene)]mercury(II) bis(hexafluoridophosphate) acetonitrile solvate
Guo, Wen-Yan; Dong, Gui-Ying; Acta Crystallographica Section E 65 (2009) m217–; doi:10.1107/S1600536809001743

data_2220752
_publ_section_title
;[3,3'-Bis(1-naphthylmethyl)-1,1'-(2,2'-oxydiethylene)bis(imidazol-2-ylidene)]mercury(II)
 bis(hexafluoridophosphate) acetonitrile solvate
;
_journal_coeditor_code           CV2505
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m217
_journal_paper_doi               10.1107/S1600536809001743
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hg (C32 H30 N4O)] (P F6)2, C2 H3 N'
_chemical_formula_moiety         'C32 H30 Hg N4 O 2+, 2(P F6 -), C2 H3 N'
_chemical_formula_sum            'C34 H33 F12 Hg N5 O P2'
_chemical_formula_weight         1018.18
_chemical_name_systematic
;
[3,3'-Bis(1-naphthylmethyl)-1,1'-(2,2'-oxydiethylene)bis(imidazol-2-
ylidene)]mercury(II) bis(hexafluoridophosphate) acetonitrile solvate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 92.837(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.204(2)
_cell_length_b                   11.433(3)
_cell_length_c                   35.922(10)
_cell_measurement_reflns_used    857
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.26
_cell_volume                     3775.4(17)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            21427
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.257
_exptl_absorpt_correction_T_max  0.5896
_exptl_absorpt_correction_T_min  0.4484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.824
_refine_diff_density_min         -1.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7729
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0539
_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^)+(0.0346P)^2^+0.5948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                5450
_reflns_number_total             7729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv2505.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        3775.7(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2220752
_cod_database_fobs_code          2220752