#------------------------------------------------------------------------------
#$Date: 2021-10-24 20:53:08 +0300 (Sun, 24 Oct 2021) $
#$Revision: 270074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/53/4505346.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_4505346
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         'C22 H16 Cl2 Hg N6 Ni'
_chemical_formula_sum            'C22 H16 Cl2 Hg N6 Ni'
_chemical_formula_weight         694.59
_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'
_audit_creation_date             03-04-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 135.47(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.521(15)
_cell_length_b                   8.887(7)
_cell_length_c                   16.147(12)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2266(3)
_computing_cell_refinement
; 
 SPARE 
;
_computing_data_collection
; 
 DATA COLLECTION 
;
_computing_data_reduction
; 
 SPARE 
;
_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 0.960
_diffrn_measurement_device_type
; 
Rigaku RAPID RAXIS
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7756
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         5.48
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.369
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.2363
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            ' pale green '
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             1301.647
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.76
_refine_diff_density_min         -1.84
_refine_ls_extinction_coef       7.3(13)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.3465
_refine_ls_number_parameters     148
_refine_ls_number_reflns         1489
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000584
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(.240E-01*F +0.00 *σ²(F ) + 0.00 ) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0602
_reflns_limit_h_max              18
_reflns_limit_h_min              -26
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              18
_reflns_limit_l_min              0
_reflns_number_gt                1489
_reflns_number_total             2110
_reflns_threshold_expression     >2.20σ(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Ni(bipy)2_cif
_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_values 1715 2011-07-08 13:25:40Z adriana 

2021-10-24
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_weight         694.59
_cod_original_formula_moiety         ' C11 H8 Cl1 Hg0.50 N3 Ni0.50 '
_cod_original_cell_volume        2266.1
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C11 H8 Cl1 Hg0.50 N3 Ni0.50 '
_cod_database_code               4505346
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-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 0.5000 -0.25086(9) 0.7500 0.0380 1.0000 Uani
NI1 NI 0.5000 0.1824(3) 0.7500 0.0275 1.0000 Uani
CL1 CL 0.41420(16) -0.0098(3) 0.7341(2) 0.0367 1.0000 Uani
N1 N 0.6157(9) -0.3046(19) 1.0224(11) 0.0831 1.0000 Uani
N2 N 0.5794(5) 0.3438(11) 0.7810(8) 0.0381 1.0000 Uani
N3 N 0.5897(5) 0.1978(11) 0.9319(7) 0.0331 1.0000 Uani
C1 C 0.5750(9) -0.2864(14) 0.9260(12) 0.0512 1.0000 Uani
C2 C 0.5715(7) 0.4165(15) 0.7004(11) 0.0445 1.0000 Uani
C3 C 0.6230(8) 0.5284(16) 0.7250(12) 0.0567 1.0000 Uani
C4 C 0.6901(8) 0.5701(15) 0.8432(12) 0.0507 1.0000 Uani
C5 C 0.7013(7) 0.4982(14) 0.9285(12) 0.0439 1.0000 Uani
C6 C 0.6455(6) 0.3820(12) 0.8961(9) 0.0344 1.0000 Uani
C7 C 0.6522(6) 0.2971(12) 0.9788(9) 0.0284 1.0000 Uani
C8 C 0.7191(7) 0.3139(17) 1.101(1) 0.0462 1.0000 Uani
C9 C 0.7194(8) 0.2274(16) 1.173(1) 0.0543 1.0000 Uani
C10 C 0.6551(7) 0.1278(15) 1.122(1) 0.0452 1.0000 Uani
C11 C 0.5918(7) 0.1130(14) 1.0023(9) 0.0401 1.0000 Uani
H2 H 0.5259(7) 0.3863(15) 0.6204(11) 0.055(13) 1.0000 Uiso
H3 H 0.6142(8) 0.5762(16) 0.6642(12) 0.060(13) 1.0000 Uiso
H4 H 0.7277(8) 0.6481(15) 0.8642(12) 0.058(13) 1.0000 Uiso
H5 H 0.7468(7) 0.5261(14) 1.0090(12) 0.050(13) 1.0000 Uiso
H8 H 0.7635(7) 0.3833(17) 1.134(1) 0.054(13) 1.0000 Uiso
H9 H 0.7643(8) 0.2361(16) 1.256(1) 0.054(13) 1.0000 Uiso
H10 H 0.6545(7) 0.0688(15) 1.170(1) 0.056(13) 1.0000 Uiso
H11 H 0.5478(7) 0.0420(14) 0.9681(9) 0.043(13) 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  ' -4.9900 7.6860 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
'Ni  ' -2.9560 0.5090 12.8376 3.8785 7.2920 0.2565 4.4438 12.1763 2.3800
66.3421 1.0341 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.3639 0.7018 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   ' 0.0311 0.0180 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   ' 0.0181 0.0091 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 57.7997
0.0030 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
Cl1 . Hg1 Cl1 5_656 78.76(11) yes
Cl1 . Hg1 C1 . 94.5(4) yes
Cl1 5_656 Hg1 C1 . 99.2(4) yes
Cl1 . Hg1 C1 5_656 99.2(4) yes
Cl1 5_656 Hg1 C1 5_656 94.5(4) yes
C1 . Hg1 C1 5_656 162.2(7) yes
Cl1 . Ni1 Cl1 5_656 91.66(15) yes
Cl1 . Ni1 N2 . 174.3(3) yes
Cl1 5_656 Ni1 N2 . 88.7(3) yes
Cl1 . Ni1 N2 5_656 88.7(3) yes
Cl1 5_656 Ni1 N2 5_656 174.3(3) yes
N2 . Ni1 N2 5_656 91.5(5) yes
Cl1 . Ni1 N3 . 95.4(3) yes
Cl1 5_656 Ni1 N3 . 89.9(3) yes
N2 . Ni1 N3 . 78.9(4) yes
N2 5_656 Ni1 N3 . 95.7(4) yes
Cl1 . Ni1 N3 5_656 89.9(3) yes
Cl1 5_656 Ni1 N3 5_656 95.4(3) yes
N2 . Ni1 N3 5_656 95.7(4) yes
N2 5_656 Ni1 N3 5_656 78.9(4) yes
N3 . Ni1 N3 5_656 172.4(5) yes
Hg1 . Cl1 Ni1 . 94.79(9) yes
Ni1 . N2 C2 . 127.4(8) yes
Ni1 . N2 C6 . 115.0(7) yes
C2 . N2 C6 . 117.6(10) yes
Ni1 . N3 C7 . 114.5(6) yes
Ni1 . N3 C11 . 125.3(8) yes
C7 . N3 C11 . 120.2(9) yes
Hg1 . C1 N1 . 179.2(13) yes
N2 . C2 C3 . 125.0(12) yes
N2 . C2 H2 . 116.6(7) no
C3 . C2 H2 . 118.5(8) no
C2 . C3 C4 . 117.5(12) yes
C2 . C3 H3 . 121.3(8) no
C4 . C3 H3 . 121.2(7) no
C3 . C4 C5 . 119.7(11) yes
C3 . C4 H4 . 120.1(7) no
C5 . C4 H4 . 120.2(7) no
C4 . C5 C6 . 119.6(12) yes
C4 . C5 H5 . 120.0(7) no
C6 . C5 H5 . 120.4(7) no
N2 . C6 C5 . 120.6(10) yes
N2 . C6 C7 . 115.1(9) yes
C5 . C6 C7 . 124.2(10) yes
N3 . C7 C6 . 116.3(9) yes
N3 . C7 C8 . 120.6(10) yes
C6 . C7 C8 . 123.1(11) yes
C7 . C8 C9 . 118.5(12) yes
C7 . C8 H8 . 120.6(7) no
C9 . C8 H8 . 120.8(7) no
C8 . C9 C10 . 119.2(11) yes
C8 . C9 H9 . 120.4(7) no
C10 . C9 H9 . 120.3(7) no
C9 . C10 C11 . 120.3(11) yes
C9 . C10 H10 . 119.8(7) no
C11 . C10 H10 . 120.0(7) no
N3 . C11 C10 . 121.2(11) yes
N3 . C11 H11 . 119.3(6) no
C10 . C11 H11 . 119.5(7) no
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 Cl1 . 2.771(3) yes
Hg1 Cl1 5_656 2.771(3) yes
Hg1 C1 . 2.045(14) yes
Hg1 C1 5_656 2.045(14) yes
Ni1 Cl1 . 2.451(3) yes
Ni1 Cl1 5_656 2.451(3) yes
Ni1 N2 . 2.056(9) yes
Ni1 N2 5_656 2.056(9) yes
Ni1 N3 . 2.066(8) yes
Ni1 N3 5_656 2.066(8) yes
N1 C1 . 1.120(17) yes
N2 C2 . 1.348(14) yes
N2 C6 . 1.356(13) yes
N3 C7 . 1.346(14) yes
N3 C11 . 1.336(14) yes
C2 C3 . 1.354(17) yes
C2 H2 . 0.950 no
C3 C4 . 1.397(18) yes
C3 H3 . 0.950 no
C4 C5 . 1.368(18) yes
C4 H4 . 0.950 no
C5 C6 . 1.408(15) yes
C5 H5 . 0.950 no
C6 C7 . 1.445(15) yes
C7 C8 . 1.394(15) yes
C8 C9 . 1.39(2) yes
C8 H8 . 0.950 no
C9 C10 . 1.364(18) yes
C9 H9 . 0.950 no
C10 C11 . 1.362(15) yes
C10 H10 . 0.950 no
C11 H11 . 0.950 no
