Mercuric cyanide as a receptor of pyrene
Gervasio, Giuliana; Marabello, Domenica; Acta Crystallographica Section C 63 (2007) m318–m320; doi:10.1107/S0108270107023463

data_2016026
_publ_section_title
;
 Mercuric cyanide as a receptor of pyrene
;
_journal_coeditor_code           FA3083
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m318
_journal_page_last               m320
_journal_paper_doi               10.1107/S0108270107023463
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Hg (C1 N1)2]2, C16 H10'
_chemical_formula_moiety         '2(C2 Hg N2), C16 H10'
_chemical_formula_sum            'C20 H10 Hg2 N4'
_chemical_formula_weight         707.50
_chemical_name_systematic
;
bis[dicyanidomercury(II)] pyrene solvate
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9893(3)
_cell_length_b                   17.3480(4)
_cell_length_c                   8.6266(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      4.0
_cell_volume                     1794.25(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics
'SHELXP in SHELXTL/PC (Sheldrick, 1990) and SCHAKAL (Keller, 1999)'
_computing_publication_material  'SCHAKAL and publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker P4 APEX'
_diffrn_measurement_method       \f
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10971
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    17.102
_exptl_absorpt_correction_T_max  0.181
_exptl_absorpt_correction_T_min  0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    2.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lamina
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.686
_refine_diff_density_min         -1.070
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.030(14)
_refine_ls_extinction_coef       0.00131(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     refined
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2251
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0211
_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^)+(0.0208P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0440
_reflns_number_gt                2105
_reflns_number_total             2251
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fa3083.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               2016026
_cod_database_fobs_code          2016026