#------------------------------------------------------------------------------
#$Date: 2020-11-05 10:56:28 +0200 (Thu, 05 Nov 2020) $
#$Revision: 258736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/24/4302486.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_4302486
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            'C25 H26 Cl2 Hg N4'
_chemical_formula_weight         653.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 101.4770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.8046(14)
_cell_length_b                   14.8059(10)
_cell_length_c                   16.8208(12)
_cell_measurement_reflns_used    16427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      1.67
_cell_volume                     5321.8(6)
_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 0.920
_diffrn_measured_fraction_theta_max 0.920
_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  0.1076
_diffrn_reflns_av_sigmaI/netI    0.0907
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16427
_diffrn_reflns_theta_full        28.59
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.002
_exptl_absorpt_correction_T_max  0.5713
_exptl_absorpt_correction_T_min  0.4467
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.606
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.854
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0398
_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)+(0.0126P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                3767
_reflns_number_total             6259
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900339u_si_001_5.cif
_cod_data_source_block           Complex5
_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 

Z value changed to be consistent with given formula
;
_cod_database_code               4302486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.281715(9) 0.687648(14) 0.208624(13) 0.06162(9) Uani 1 1 d . . .
Cl1 Cl 0.21719(6) 0.56284(11) 0.14915(9) 0.0802(4) Uani 1 1 d . . .
Cl2 Cl 0.35677(7) 0.68063(10) 0.33584(10) 0.0804(4) Uani 1 1 d . . .
N1 N 0.35281(17) 0.7040(3) 0.1127(3) 0.0549(10) Uani 1 1 d . . .
N2 N 0.27301(16) 0.8312(2) 0.1428(3) 0.0526(10) Uani 1 1 d . . .
N3 N 0.20279(18) 0.7859(3) 0.2493(3) 0.0628(11) Uani 1 1 d . . .
C1 C 0.3512(2) 0.7759(4) 0.0718(3) 0.0546(12) Uani 1 1 d . . .
C2 C 0.3122(2) 0.8503(3) 0.0930(3) 0.0537(12) Uani 1 1 d . . .
C3 C 0.3160(2) 0.9397(4) 0.0651(3) 0.0630(13) Uani 1 1 d . . .
H3A H 0.3430 0.9543 0.0306 0.076 Uiso 1 1 calc R . .
C4 C 0.2789(2) 1.0049(4) 0.0902(3) 0.0655(14) Uani 1 1 d . . .
H4A H 0.2815 1.0642 0.0730 0.079 Uiso 1 1 calc R . .
C5 C 0.2389(2) 0.9841(3) 0.1393(3) 0.0594(13) Uani 1 1 d . . .
H5A H 0.2131 1.0282 0.1545 0.071 Uiso 1 1 calc R . .
C6 C 0.2369(2) 0.8953(3) 0.1669(3) 0.0560(12) Uani 1 1 d . . .
C7 C 0.1955(2) 0.8659(3) 0.2227(3) 0.0526(12) Uani 1 1 d . . .
C8 C 0.3859(3) 0.7891(4) 0.0034(4) 0.0879(19) Uani 1 1 d . . .
H8A H 0.4089 0.7353 -0.0033 0.132 Uiso 1 1 calc R . .
H8B H 0.4144 0.8389 0.0158 0.132 Uiso 1 1 calc R . .
H8C H 0.3565 0.8016 -0.0459 0.132 Uiso 1 1 calc R . .
C9 C 0.1487(2) 0.9307(4) 0.2425(4) 0.0735(15) Uani 1 1 d . . .
H9A H 0.1263 0.9031 0.2799 0.110 Uiso 1 1 calc R . .
H9B H 0.1197 0.9468 0.1937 0.110 Uiso 1 1 calc R . .
H9C H 0.1696 0.9839 0.2666 0.110 Uiso 1 1 calc R . .
C10 C 0.3903(2) 0.6283(3) 0.1014(3) 0.0564(12) Uani 1 1 d . . .
C11 C 0.3634(2) 0.5593(4) 0.0538(4) 0.0768(17) Uani 1 1 d . . .
H11A H 0.3222 0.5642 0.0261 0.092 Uiso 1 1 calc R . .
C12 C 0.3976(3) 0.4809(4) 0.0461(4) 0.0801(17) Uani 1 1 d . . .
H12A H 0.3785 0.4337 0.0140 0.096 Uiso 1 1 calc R . .
C13 C 0.4583(3) 0.4729(4) 0.0852(4) 0.0731(16) Uani 1 1 d . . .
C14 C 0.4835(3) 0.5437(4) 0.1311(5) 0.101(2) Uani 1 1 d . . .
H14A H 0.5250 0.5402 0.1582 0.121 Uiso 1 1 calc R . .
C15 C 0.4502(3) 0.6204(4) 0.1392(4) 0.092(2) Uani 1 1 d . . .
H15A H 0.4693 0.6676 0.1713 0.110 Uiso 1 1 calc R . .
C16 C 0.4951(3) 0.3870(4) 0.0779(5) 0.105(2) Uani 1 1 d . . .
H16A H 0.5366 0.3928 0.1099 0.157 Uiso 1 1 calc R . .
H16B H 0.4975 0.3774 0.0221 0.157 Uiso 1 1 calc R . .
H16C H 0.4745 0.3365 0.0970 0.157 Uiso 1 1 calc R . .
C17 C 0.1688(2) 0.7526(3) 0.3088(4) 0.0604(13) Uani 1 1 d . . .
C18 C 0.1206(3) 0.6933(4) 0.2831(4) 0.0894(19) Uani 1 1 d . . .
H18A H 0.1098 0.6762 0.2289 0.107 Uiso 1 1 calc R . .
C19 C 0.0877(3) 0.6588(5) 0.3414(5) 0.101(2) Uani 1 1 d . . .
H19A H 0.0537 0.6206 0.3247 0.122 Uiso 1 1 calc R . .
C20 C 0.1052(3) 0.6808(5) 0.4213(5) 0.093(2) Uani 1 1 d . . .
C21 C 0.1547(3) 0.7379(4) 0.4450(4) 0.0880(19) Uani 1 1 d . . .
H21A H 0.1676 0.7530 0.4995 0.106 Uiso 1 1 calc R . .
C22 C 0.1852(3) 0.7727(4) 0.3883(4) 0.0779(16) Uani 1 1 d . . .
H22A H 0.2186 0.8118 0.4053 0.093 Uiso 1 1 calc R . .
C23 C 0.0706(4) 0.6412(6) 0.4837(5) 0.138(3) Uani 1 1 d . . .
H23A H 0.0894 0.6629 0.5367 0.207 Uiso 1 1 calc R . .
H23B H 0.0732 0.5765 0.4827 0.207 Uiso 1 1 calc R . .
H23C H 0.0275 0.6593 0.4709 0.207 Uiso 1 1 calc R . .
N4 N 0.4867(4) 0.9294(7) 0.1360(6) 0.184(4) Uani 1 1 d U . .
C24 C 0.5384(4) 0.9260(6) 0.1700(5) 0.123(3) Uani 1 1 d . . .
C25 C 0.6001(3) 0.9171(5) 0.2113(5) 0.109(2) Uani 1 1 d . . .
H25A H 0.6269 0.9089 0.1730 0.163 Uiso 1 1 calc R . .
H25B H 0.6035 0.8657 0.2467 0.163 Uiso 1 1 calc R . .
H25C H 0.6124 0.9706 0.2428 0.163 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 Cl1 120.21(10) . . ?
N2 Hg1 Cl2 115.16(10) . . ?
Cl1 Hg1 Cl2 124.62(5) . . ?
N2 Hg1 N3 66.77(14) . . ?
Cl1 Hg1 N3 100.73(11) . . ?
Cl2 Hg1 N3 99.63(12) . . ?
N2 Hg1 N1 67.09(13) . . ?
Cl1 Hg1 N1 101.23(10) . . ?
Cl2 Hg1 N1 100.38(10) . . ?
N3 Hg1 N1 133.85(14) . . ?
C1 N1 C10 123.0(4) . . ?
C1 N1 Hg1 119.1(3) . . ?
C10 N1 Hg1 117.7(3) . . ?
C2 N2 C6 121.6(4) . . ?
C2 N2 Hg1 118.4(3) . . ?
C6 N2 Hg1 119.0(3) . . ?
C7 N3 C17 121.3(4) . . ?
C7 N3 Hg1 120.2(3) . . ?
C17 N3 Hg1 118.4(3) . . ?
N1 C1 C2 116.8(4) . . ?
N1 C1 C8 124.1(5) . . ?
C2 C1 C8 119.1(5) . . ?
N2 C2 C3 119.5(5) . . ?
N2 C2 C1 117.6(4) . . ?
C3 C2 C1 122.9(5) . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C5 C4 C3 121.1(5) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
N2 C6 C5 120.3(5) . . ?
N2 C6 C7 116.6(4) . . ?
C5 C6 C7 123.1(5) . . ?
N3 C7 C9 124.7(5) . . ?
N3 C7 C6 116.6(4) . . ?
C9 C7 C6 118.8(5) . . ?
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 118.8(5) . . ?
C15 C10 N1 122.5(5) . . ?
C11 C10 N1 118.6(5) . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C14 C13 C12 117.0(5) . . ?
C14 C13 C16 122.2(6) . . ?
C12 C13 C16 120.8(6) . . ?
C13 C14 C15 122.4(5) . . ?
C13 C14 H14A 118.8 . . ?
C15 C14 H14A 118.8 . . ?
C10 C15 C14 120.7(6) . . ?
C10 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.4(6) . . ?
C22 C17 N3 122.7(5) . . ?
C18 C17 N3 117.7(6) . . ?
C17 C18 C19 118.2(7) . . ?
C17 C18 H18A 120.9 . . ?
C19 C18 H18A 120.9 . . ?
C20 C19 C18 120.9(7) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 119.1(6) . . ?
C19 C20 C23 120.5(8) . . ?
C21 C20 C23 120.4(8) . . ?
C20 C21 C22 119.6(7) . . ?
C20 C21 H21A 120.2 . . ?
C22 C21 H21A 120.2 . . ?
C17 C22 C21 122.6(7) . . ?
C17 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 C25 177.1(10) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 2.387(4) . ?
Hg1 Cl1 2.4156(14) . ?
Hg1 Cl2 2.4237(14) . ?
Hg1 N3 2.452(4) . ?
Hg1 N1 2.461(4) . ?
N1 C1 1.265(6) . ?
N1 C10 1.423(6) . ?
N2 C2 1.340(6) . ?
N2 C6 1.345(6) . ?
N3 C7 1.264(6) . ?
N3 C17 1.446(7) . ?
C1 C2 1.478(7) . ?
C1 C8 1.510(8) . ?
C2 C3 1.413(7) . ?
C3 C4 1.378(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.352(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.399(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.491(7) . ?
C7 C9 1.487(6) . ?
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 1.337(6) . ?
C10 C11 1.356(7) . ?
C11 C12 1.398(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.361(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.352(8) . ?
C13 C16 1.523(7) . ?
C14 C15 1.370(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.346(8) . ?
C17 C18 1.372(8) . ?
C18 C19 1.422(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.361(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.367(9) . ?
C20 C23 1.526(9) . ?
C21 C22 1.369(8) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
N4 C24 1.160(9) . ?
C24 C25 1.392(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
