#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:28:56 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179062 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/24/4302484.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4302484
loop_
_publ_author_name
'Ruiqing Fan'
'Yulin Yang'
'Yanbin Yin'
'WuLiJi Hasi'
'Ying Mu'
_publ_section_title
;
Syntheses and Structures of Blue-Luminescent Mercury(II) Complexes with
2,6-Bis(imino)pyridyl Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6034
_journal_page_last               6043
_journal_paper_doi               10.1021/ic900339u
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C27 H30 Cl2 Hg N4'
_chemical_formula_weight         682.04
_chemical_name_systematic
; 
 ? 
;
_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                 108.44(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.377(3)
_cell_length_b                   14.863(3)
_cell_length_c                   14.499(3)
_cell_measurement_reflns_used    15467
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.81
_cell_volume                     2734.7(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.1086
_diffrn_reflns_av_sigmaI/netI    0.0829
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15467
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.845
_exptl_absorpt_correction_T_max  0.3877
_exptl_absorpt_correction_T_min  0.0893
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       0.0081(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         6041
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0579
_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/[σ²(Fo²)+(0.0940P)²+2.2501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1625
_reflns_number_gt                4824
_reflns_number_total             6041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900339u_si_001_3.cif
_cod_data_source_block           Complex3
_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 
;
_cod_original_cell_volume        2735.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302484
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.18718(2) 0.154579(17) 0.76919(2) 0.04066(16) Uani 1 1 d . . .
Cl1 Cl 0.24676(18) 0.12999(15) 0.94267(15) 0.0567(5) Uani 1 1 d . . .
Cl2 Cl 0.19261(18) 0.03769(16) 0.65548(18) 0.0652(6) Uani 1 1 d . . .
N1 N 0.3225(4) 0.2577(4) 0.7459(5) 0.0403(14) Uani 1 1 d . . .
N2 N 0.1159(4) 0.2930(4) 0.7001(4) 0.0387(12) Uani 1 1 d . . .
N3 N -0.0046(4) 0.1646(4) 0.7472(5) 0.0374(12) Uani 1 1 d . . .
C1 C 0.2913(6) 0.3291(5) 0.6990(6) 0.0438(16) Uani 1 1 d . . .
C2 C 0.1769(6) 0.3520(4) 0.6762(5) 0.0403(15) Uani 1 1 d . . .
C3 C 0.1370(7) 0.4353(5) 0.6372(6) 0.0523(19) Uani 1 1 d . . .
H3A H 0.1800 0.4764 0.6194 0.063 Uiso 1 1 calc R . .
C4 C 0.0339(7) 0.4561(6) 0.6253(7) 0.059(2) Uani 1 1 d . . .
H4A H 0.0069 0.5122 0.6016 0.071 Uiso 1 1 calc R . .
C5 C -0.0288(6) 0.3935(5) 0.6488(6) 0.0511(18) Uani 1 1 d . . .
H5A H -0.0991 0.4065 0.6408 0.061 Uiso 1 1 calc R . .
C6 C 0.0128(5) 0.3108(5) 0.6846(5) 0.0409(15) Uani 1 1 d . . .
C7 C -0.0513(5) 0.2371(5) 0.7105(5) 0.0419(15) Uani 1 1 d . . .
C8 C 0.3606(7) 0.3914(6) 0.6632(8) 0.061(2) Uani 1 1 d . . .
H8A H 0.3670 0.4481 0.6963 0.092 Uiso 1 1 calc R . .
H8B H 0.3297 0.4007 0.5945 0.092 Uiso 1 1 calc R . .
H8C H 0.4292 0.3650 0.6761 0.092 Uiso 1 1 calc R . .
C9 C -0.1656(6) 0.2559(6) 0.6922(7) 0.060(2) Uani 1 1 d . . .
H9A H -0.1996 0.2027 0.7052 0.091 Uiso 1 1 calc R . .
H9B H -0.1974 0.2734 0.6256 0.091 Uiso 1 1 calc R . .
H9C H -0.1732 0.3037 0.7340 0.091 Uiso 1 1 calc R . .
C10 C 0.4314(6) 0.2313(5) 0.7782(7) 0.0507(19) Uani 1 1 d . . .
C11 C 0.4692(8) 0.1815(7) 0.7134(10) 0.070(3) Uani 1 1 d . . .
C12 C 0.5737(13) 0.1487(9) 0.7470(17) 0.108(5) Uani 1 1 d U . .
H12A H 0.6011 0.1143 0.7071 0.130 Uiso 1 1 calc R . .
C13 C 0.6328(14) 0.1689(11) 0.8397(19) 0.124(7) Uani 1 1 d . . .
H13A H 0.7013 0.1468 0.8620 0.149 Uiso 1 1 calc R . .
C14 C 0.5977(8) 0.2209(10) 0.9041(12) 0.099(4) Uani 1 1 d . . .
H14 H 0.6426 0.2346 0.9659 0.119 Uiso 1 1 calc R . .
C15 C 0.4928(6) 0.2520(6) 0.8731(8) 0.068(3) Uani 1 1 d . . .
C16 C 0.4067(13) 0.1626(7) 0.6148(13) 0.098(5) Uani 1 1 d . . .
H16A H 0.4489 0.1313 0.5825 0.147 Uiso 1 1 calc R . .
H16B H 0.3820 0.2181 0.5815 0.147 Uiso 1 1 calc R . .
H16C H 0.3476 0.1259 0.6146 0.147 Uiso 1 1 calc R . .
C17 C 0.4492(8) 0.3066(8) 0.9376(7) 0.073(3) Uani 1 1 d . . .
H17A H 0.4270 0.3642 0.9081 0.109 Uiso 1 1 calc R . .
H17B H 0.5025 0.3150 0.9993 0.109 Uiso 1 1 calc R . .
H17C H 0.3900 0.2759 0.9469 0.109 Uiso 1 1 calc R . .
C18 C -0.0600(5) 0.0934(5) 0.7748(6) 0.0416(15) Uani 1 1 d . . .
C19 C -0.0990(6) 0.0229(6) 0.7099(7) 0.0522(19) Uani 1 1 d . . .
C20 C -0.1451(7) -0.0484(7) 0.7450(9) 0.074(3) Uani 1 1 d . . .
H20A H -0.1737 -0.0959 0.7032 0.089 Uiso 1 1 calc R . .
C21 C -0.1500(8) -0.0517(8) 0.8361(9) 0.079(3) Uani 1 1 d . . .
H21A H -0.1801 -0.1012 0.8565 0.094 Uiso 1 1 calc R . .
C22 C -0.1102(6) 0.0186(6) 0.8995(8) 0.063(2) Uani 1 1 d . . .
H22A H -0.1134 0.0168 0.9626 0.076 Uiso 1 1 calc R . .
C23 C -0.0656(5) 0.0919(5) 0.8680(6) 0.0480(18) Uani 1 1 d . . .
C24 C -0.0959(8) 0.0271(8) 0.6069(8) 0.077(3) Uani 1 1 d . . .
H24A H -0.1312 0.0805 0.5760 0.116 Uiso 1 1 calc R . .
H24B H -0.1307 -0.0248 0.5717 0.116 Uiso 1 1 calc R . .
H24C H -0.0240 0.0281 0.6075 0.116 Uiso 1 1 calc R . .
C25 C -0.0241(9) 0.1698(6) 0.9375(8) 0.062(2) Uani 1 1 d . . .
H25A H 0.0486 0.1802 0.9439 0.093 Uiso 1 1 calc R . .
H25B H -0.0303 0.1553 1.0000 0.093 Uiso 1 1 calc R . .
H25C H -0.0643 0.2229 0.9126 0.093 Uiso 1 1 calc R . .
N4 N -0.0594(10) 0.4228(9) 0.8814(9) 0.109(4) Uani 1 1 d . . .
C26 C 0.0251(12) 0.4152(9) 0.9133(10) 0.084(3) Uani 1 1 d . . .
C27 C 0.1366(11) 0.4018(12) 0.9546(14) 0.128(6) Uani 1 1 d . . .
H27A H 0.1503 0.3404 0.9755 0.192 Uiso 1 1 calc R . .
H27B H 0.1639 0.4412 1.0093 0.192 Uiso 1 1 calc R . .
H27C H 0.1702 0.4147 0.9066 0.192 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Hg1 Cl2 115.73(16) . . ?
N2 Hg1 Cl1 122.12(15) . . ?
Cl2 Hg1 Cl1 122.13(8) . . ?
N2 Hg1 N1 67.43(19) . . ?
Cl2 Hg1 N1 99.87(15) . . ?
Cl1 Hg1 N1 102.77(16) . . ?
N2 Hg1 N3 68.33(18) . . ?
Cl2 Hg1 N3 102.02(15) . . ?
Cl1 Hg1 N3 97.45(16) . . ?
N1 Hg1 N3 135.62(18) . . ?
C1 N1 C10 122.3(6) . . ?
C1 N1 Hg1 117.7(5) . . ?
C10 N1 Hg1 119.8(4) . . ?
C2 N2 C6 120.7(6) . . ?
C2 N2 Hg1 119.5(5) . . ?
C6 N2 Hg1 119.8(4) . . ?
C7 N3 C18 121.1(6) . . ?
C7 N3 Hg1 117.0(4) . . ?
C18 N3 Hg1 121.9(4) . . ?
N1 C1 C2 116.8(6) . . ?
N1 C1 C8 124.6(7) . . ?
C2 C1 C8 118.6(7) . . ?
N2 C2 C3 120.5(7) . . ?
N2 C2 C1 117.7(6) . . ?
C3 C2 C1 121.6(7) . . ?
C4 C3 C2 119.5(7) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C5 C4 C3 119.2(7) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
N2 C6 C5 120.4(7) . . ?
N2 C6 C7 116.5(6) . . ?
C5 C6 C7 123.1(6) . . ?
N3 C7 C9 124.9(7) . . ?
N3 C7 C6 118.4(6) . . ?
C9 C7 C6 116.7(6) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 123.3(9) . . ?
C15 C10 N1 118.7(7) . . ?
C11 C10 N1 117.8(9) . . ?
C10 C11 C12 118.4(14) . . ?
C10 C11 C16 123.2(10) . . ?
C12 C11 C16 118.5(12) . . ?
C13 C12 C11 117.9(15) . . ?
C13 C12 H12A 121.1 . . ?
C11 C12 H12A 121.1 . . ?
C12 C13 C14 124.5(15) . . ?
C12 C13 H13A 117.7 . . ?
C14 C13 H13A 117.7 . . ?
C13 C14 C15 118.6(15) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C10 C15 C14 117.3(11) . . ?
C10 C15 C17 120.9(7) . . ?
C14 C15 C17 121.8(11) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 121.8(7) . . ?
C23 C18 N3 118.9(7) . . ?
C19 C18 N3 119.1(7) . . ?
C18 C19 C20 115.9(9) . . ?
C18 C19 C24 121.1(8) . . ?
C20 C19 C24 122.9(9) . . ?
C21 C20 C19 123.3(10) . . ?
C21 C20 H20A 118.4 . . ?
C19 C20 H20A 118.4 . . ?
C20 C21 C22 119.8(9) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C21 C22 C23 119.4(10) . . ?
C21 C22 H22A 120.3 . . ?
C23 C22 H22A 120.3 . . ?
C18 C23 C22 119.8(9) . . ?
C18 C23 C25 121.2(7) . . ?
C22 C23 C25 119.0(8) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 C27 177.9(17) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N2 2.354(6) . ?
Hg1 Cl2 2.412(2) . ?
Hg1 Cl1 2.414(2) . ?
Hg1 N1 2.475(5) . ?
Hg1 N3 2.487(6) . ?
N1 C1 1.259(10) . ?
N1 C10 1.437(9) . ?
N2 C2 1.317(9) . ?
N2 C6 1.351(9) . ?
N3 C7 1.275(9) . ?
N3 C18 1.421(9) . ?
C1 C2 1.499(11) . ?
C1 C8 1.513(10) . ?
C2 C3 1.396(10) . ?
C3 C4 1.370(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(12) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.511(10) . ?
C7 C9 1.493(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.395(14) . ?
C10 C11 1.410(13) . ?
C11 C12 1.414(19) . ?
C11 C16 1.44(2) . ?
C12 C13 1.36(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.40(2) . ?
C13 H13A 0.9300 . ?
C14 C15 1.409(14) . ?
C14 H14 0.9300 . ?
C15 C17 1.490(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.376(11) . ?
C18 C19 1.394(11) . ?
C19 C20 1.401(13) . ?
C19 C24 1.509(14) . ?
C20 C21 1.344(16) . ?
C20 H20A 0.9300 . ?
C21 C22 1.382(16) . ?
C21 H21A 0.9300 . ?
C22 C23 1.388(11) . ?
C22 H22A 0.9300 . ?
C23 C25 1.520(13) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N4 C26 1.085(16) . ?
C26 C27 1.43(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
