#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/53/4505350.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_4505350
loop_
_publ_author_name
'Draper, Neil D.'
'Batchelor, Raymond J.'
'Leznoff, Daniel B.'
_publ_section_title
;
 Tuning the Structures of Mercury Cyanide-Based Coordination Polymers with
 Transition Metal Cations
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              621
_journal_paper_doi               10.1021/cg034248m
_journal_volume                  4
_journal_year                    2004
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C6 H13 Cl2 Cu1 Hg1 N5 '
_chemical_formula_sum            'C6 H13 Cl2 Cu Hg N5'
_chemical_formula_weight         490.24
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_audit_creation_date             03-24-11
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 97.735(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7274(18)
_cell_length_b                   8.6102(8)
_cell_length_c                   19.2642(17)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      24
_cell_volume                     2584.9(4)
_computing_cell_refinement       'NRC DIFRAC'
_computing_data_collection       'NRC DIFRAC'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  CRYSTALS
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'SIR 92'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_max 0.378
_diffrn_measurement_device_type
; 
Enraf-Nonius CAD4 
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2601
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        1.01
_diffrn_standards_interval_count 17
_diffrn_standards_interval_time  150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    13.899
_exptl_absorpt_correction_T_max  0.18
_exptl_absorpt_correction_T_min  0.09
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' dark blue '
_exptl_crystal_density_diffrn    2.519
_exptl_crystal_description       ' platlet '
_exptl_crystal_F_000             1803.595
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.53
_refine_ls_extinction_coef       2.8(9)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.2321
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1705
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.000307
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(.141E-01*F +0.00 *σ²(F ) + 0.00 ) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0269
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                1705
_reflns_number_total             965
_reflns_threshold_expression     >2.50σ(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Cu(dien)Cl_cif
_cod_original_cell_volume        2584.9
_cod_original_sg_symbol_H-M      'A 1 2/a 1 '
_cod_original_formula_sum        ' C6 H13 Cl2 Cu1 Hg1 N5 '
_cod_database_code               4505350
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
-x+1/2,y,-z
x+1/2,-y,z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
HG1 HG -0.127781(15) -0.24765(3) 0.249227(12) 0.0326 1.0000 Uani
CU1 CU 0.01434(5) 0.1774(1) 0.33640(4) 0.0270 1.0000 Uani
CL1 CL -0.00272(9) 0.04173(18) 0.23336(7) 0.0276 1.0000 Uani
CL2 CL -0.2541(1) 0.00201(19) 0.22444(9) 0.0354 1.0000 Uani
N1 N -0.1113(3) 0.2010(7) 0.3447(3) 0.0307 1.0000 Uani
N4 N 0.0329(3) 0.2499(6) 0.4360(2) 0.0312 1.0000 Uani
N7 N 0.1427(3) 0.2002(7) 0.3420(3) 0.0311 1.0000 Uani
N11 N -0.0875(4) -0.1599(9) 0.4110(3) 0.0551 1.0000 Uani
N12 N -0.1403(5) -0.3340(11) 0.0890(4) 0.0799 1.0000 Uani
C2 C -0.1205(4) 0.2351(8) 0.4188(3) 0.0387 1.0000 Uani
C3 C -0.0462(4) 0.3320(9) 0.4490(3) 0.0394 1.0000 Uani
C5 C 0.1131(4) 0.3402(9) 0.4439(3) 0.0369 1.0000 Uani
C6 C 0.1790(4) 0.2421(8) 0.4147(3) 0.0370 1.0000 Uani
C11 C -0.1010(5) -0.1956(9) 0.3546(4) 0.0386 1.0000 Uani
C12 C -0.1360(5) -0.2996(9) 0.1444(4) 0.0410 1.0000 Uani
H11 H -0.1342(3) 0.2824(7) 0.3164(3) 0.050(6) 1.0000 Uiso
H12 H -0.1402(3) 0.1096(7) 0.3308(3) 0.050(6) 1.0000 Uiso
H41 H 0.0404(3) 0.1726(6) 0.4699(2) 0.050(6) 1.0000 Uiso
H71 H 0.1555(3) 0.2783(7) 0.3117(3) 0.050(6) 1.0000 Uiso
H72 H 0.1664(3) 0.1071(7) 0.3296(3) 0.050(6) 1.0000 Uiso
H21 H -0.1726(4) 0.2895(8) 0.4213(3) 0.039(6) 1.0000 Uiso
H22 H -0.1207(4) 0.1408(8) 0.4444(3) 0.039(6) 1.0000 Uiso
H31 H -0.0464(4) 0.3456(9) 0.4979(3) 0.037(6) 1.0000 Uiso
H32 H -0.0491(4) 0.4306(9) 0.4266(3) 0.037(6) 1.0000 Uiso
H51 H 0.1310(4) 0.3611(9) 0.4921(3) 0.050(6) 1.0000 Uiso
H52 H 0.1052(4) 0.4353(9) 0.4189(3) 0.050(6) 1.0000 Uiso
H61 H 0.1900(4) 0.1506(8) 0.4420(3) 0.050(6) 1.0000 Uiso
H62 H 0.2309(4) 0.2988(8) 0.4148(3) 0.050(6) 1.0000 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'Hg  ' -2.3894 9.2266 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676
38.3246 12.6089 International_Tables_Vol_IV_Table_2.2B
'Cu  ' 0.3201 1.2651 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'K   ' 0.2009 0.2494 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659
41.6841 1.4228 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 . Hg1 Cl2 7_445 97.835(12) yes
Cl2 . Hg1 C11 . 92.6(2) yes
Cl2 7_445 Hg1 C11 . 92.3(2) yes
Cl2 . Hg1 C12 . 92.8(2) yes
Cl2 7_445 Hg1 C12 . 93.0(2) yes
C11 . Hg1 C12 . 171.9(3) yes
Cl1 . Cu1 Cl1 4_555 91.87(6) yes
Cl1 . Cu1 N1 . 96.82(16) yes
Cl1 4_555 Cu1 N1 . 87.08(16) yes
Cl1 . Cu1 N4 . 167.45(17) yes
Cl1 4_555 Cu1 N4 . 100.65(16) yes
N1 . Cu1 N4 . 84.9(2) yes
Cl1 . Cu1 N7 . 95.53(15) yes
Cl1 4_555 Cu1 N7 . 86.62(17) yes
N1 . Cu1 N7 . 166.3(2) yes
N4 . Cu1 N7 . 84.4(2) yes
Cu1 . Cl1 Cu1 4_555 88.13(6) yes
Hg1 . Cl2 Hg1 7_455 160.82(7) yes
Cu1 . N1 C2 . 108.7(4) yes
Cu1 . N1 H11 . 109.63(16) no
C2 . N1 H11 . 109.5(4) no
Cu1 . N1 H12 . 109.80(16) no
C2 . N1 H12 . 109.7(3) no
H11 . N1 H12 . 109.440 no
Cu1 . N4 C3 . 107.1(4) yes
Cu1 . N4 C5 . 106.1(3) yes
C3 . N4 C5 . 117.3(6) yes
Cu1 . N4 H41 . 116.04(16) no
C3 . N4 H41 . 104.6(4) no
C5 . N4 H41 . 106.2(3) no
Cu1 . N7 C6 . 109.3(4) yes
Cu1 . N7 H71 . 109.60(16) no
C6 . N7 H71 . 109.2(4) no
Cu1 . N7 H72 . 109.60(16) no
C6 . N7 H72 . 109.7(3) no
H71 . N7 H72 . 109.439 no
N1 . C2 C3 . 108.2(5) yes
N1 . C2 H21 . 110.0(4) no
C3 . C2 H21 . 109.9(4) no
N1 . C2 H22 . 109.8(4) no
C3 . C2 H22 . 109.5(4) no
H21 . C2 H22 . 109.453 no
N4 . C3 C2 . 107.4(6) yes
N4 . C3 H31 . 110.0(3) no
C2 . C3 H31 . 110.4(3) no
N4 . C3 H32 . 109.9(4) no
C2 . C3 H32 . 109.7(4) no
H31 . C3 H32 . 109.486 no
N4 . C5 C6 . 106.8(6) yes
N4 . C5 H51 . 109.8(3) no
C6 . C5 H51 . 110.1(3) no
N4 . C5 H52 . 110.5(4) no
C6 . C5 H52 . 110.1(4) no
H51 . C5 H52 . 109.490 no
N7 . C6 C5 . 107.0(5) yes
N7 . C6 H61 . 109.8(4) no
C5 . C6 H61 . 110.0(4) no
N7 . C6 H62 . 110.4(3) no
C5 . C6 H62 . 110.2(4) no
H61 . C6 H62 . 109.453 no
Hg1 . C11 N11 . 176.5(7) yes
Hg1 . C12 N12 . 177.0(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg1 Cl2 . 2.9219(16) yes
Hg1 Cl2 7_445 2.9345(16) yes
Hg1 C11 . 2.066(8) yes
Hg1 C12 . 2.055(7) yes
Cu1 Cl1 . 2.2875(16) yes
Cu1 Cl1 4_555 2.7608(17) yes
Cu1 N1 . 2.014(5) yes
Cu1 N4 . 2.001(5) yes
Cu1 N7 . 2.017(5) yes
N1 C2 . 1.483(8) yes
N1 H11 . 0.930 no
N1 H12 . 0.930 no
N4 C3 . 1.481(8) yes
N4 C5 . 1.471(8) yes
N4 H41 . 0.930 no
N7 C6 . 1.483(8) yes
N7 H71 . 0.930 no
N7 H72 . 0.930 no
N11 C11 . 1.122(9) yes
N12 C12 . 1.102(9) yes
C2 C3 . 1.489(9) yes
C2 H21 . 0.950 no
C2 H22 . 0.950 no
C3 H31 . 0.950 no
C3 H32 . 0.950 no
C5 C6 . 1.503(9) yes
C5 H51 . 0.950 no
C5 H52 . 0.950 no
C6 H61 . 0.950 no
C6 H62 . 0.950 no
