#------------------------------------------------------------------------------
#$Date: 2021-10-24 20:53:08 +0300 (Sun, 24 Oct 2021) $
#$Revision: 270074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/53/4505344.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_4505344
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 Mn N6'
_chemical_formula_sum            'C22 H16 Cl2 Hg Mn N6'
_chemical_formula_weight         690.84
_chemical_name_systematic
;                                                                               
?                                                                               
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             03-03-12
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 90.127(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0707(15)
_cell_length_b                   9.014(1)
_cell_length_c                   16.252(2)
_cell_measurement_reflns_used    76
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      20
_cell_volume                     2354.3(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 1.000
_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     0.70930
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2973
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        1.16
_diffrn_standards_interval_count 36
_diffrn_standards_interval_time  100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_max  0.2317
_exptl_absorpt_correction_T_min  0.1358
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            ' yellow '
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_description       ' platelet '
_exptl_crystal_F_000             1306.422
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.74
_refine_diff_density_min         -0.68
_refine_ls_extinction_coef       28.5(23)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.0768
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2169
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.000218
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
w = 1/(.160E-01*F +0.00 *σ²(F ) + 0.00 ) 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0252
_reflns_limit_h_max              20
_reflns_limit_h_min              -20
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                2169
_reflns_number_total             2765
_reflns_threshold_expression     >2.50σ(I)
_cod_data_source_file            cg034248msi20031205_091740.cif
_cod_data_source_block           Mn(bipy)2_cif
_cod_depositor_comments
;

2021-10-24
Formula fixed to be consistent with given Z
                 miguel
;
_cod_original_formula_weight         690.84
_cod_original_formula_moiety         ' C11 H8 Cl1 Hg0.50 Mn0.50 N3 '
_cod_original_cell_volume        2354.4
_cod_original_sg_symbol_H-M      'I 1 2/c 1 '
_cod_original_formula_sum        ' C11 H8 Cl1 Hg0.50 Mn0.50 N3 '
_cod_database_code               4505344
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1
x+1/2,-y+1/2,z+1
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 0.26222(2) 0.2500 0.0435 1.0000 Uani
MN1 MN 0.5000 -0.16483(7) 0.2500 0.0324 1.0000 Uani
CL1 CL 0.41807(6) 0.02383(9) 0.17200(6) 0.0456 1.0000 Uani
N1 N 0.6192(3) 0.3076(6) 0.0975(3) 0.0939 1.0000 Uani
N2 N 0.41428(16) -0.3465(3) 0.20149(16) 0.0369 1.0000 Uani
N3 N 0.40200(18) -0.2049(3) 0.34507(17) 0.0390 1.0000 Uani
C1 C 0.5769(3) 0.2927(4) 0.1521(3) 0.0575 1.0000 Uani
C2 C 0.4248(2) -0.4169(4) 0.1298(2) 0.0508 1.0000 Uani
C3 C 0.3731(3) -0.5300(4) 0.1034(3) 0.0589 1.0000 Uani
C4 C 0.3081(3) -0.5718(4) 0.1526(3) 0.0589 1.0000 Uani
C5 C 0.2959(2) -0.4995(4) 0.2257(2) 0.0484 1.0000 Uani
C6 C 0.35013(19) -0.3863(3) 0.24922(19) 0.0356 1.0000 Uani
C7 C 0.3412(2) -0.3036(4) 0.3277(2) 0.0364 1.0000 Uani
C8 C 0.2737(2) -0.3234(4) 0.3795(2) 0.0472 1.0000 Uani
C9 C 0.2687(3) -0.2411(4) 0.4510(2) 0.0549 1.0000 Uani
C10 C 0.3311(3) -0.1420(5) 0.4694(2) 0.0542 1.0000 Uani
C11 C 0.3964(2) -0.1269(4) 0.4148(2) 0.0485 1.0000 Uani
H2 H 0.4697(2) -0.3879(4) 0.0956(2) 0.060(4) 1.0000 Uiso
H3 H 0.3825(3) -0.5777(4) 0.0521(3) 0.070(4) 1.0000 Uiso
H4 H 0.2720(3) -0.6499(4) 0.1363(3) 0.070(4) 1.0000 Uiso
H5 H 0.2507(2) -0.5263(4) 0.2602(2) 0.057(4) 1.0000 Uiso
H8 H 0.2313(2) -0.3928(4) 0.3660(2) 0.056(4) 1.0000 Uiso
H9 H 0.2227(3) -0.2529(4) 0.4870(2) 0.065(4) 1.0000 Uiso
H10 H 0.3293(3) -0.0851(5) 0.5186(2) 0.064(4) 1.0000 Uiso
H11 H 0.4392(2) -0.0579(4) 0.4274(2) 0.057(4) 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  ' -3.0840 9.2230 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
'Mn  ' 0.2950 0.7290 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7544
1.0896 International_Tables_Vol_IV_Table_2.2B
'Cl  ' 0.1320 0.1590 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   ' 0.0040 0.0030 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   ' 0.0020 0.0020 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
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
C1 . Hg1 C1 5_655 164.5(2) yes
Cl1 . Mn1 Cl1 5_655 94.06(4) yes
Cl1 . Mn1 N2 . 89.79(7) yes
Cl1 5_655 Mn1 N2 . 169.48(7) yes
Cl1 . Mn1 N2 5_655 169.48(7) yes
Cl1 5_655 Mn1 N2 5_655 89.79(7) yes
N2 . Mn1 N2 5_655 88.14(13) yes
Cl1 . Mn1 N3 . 95.12(8) yes
Cl1 5_655 Mn1 N3 . 97.50(8) yes
N2 . Mn1 N3 . 72.4(1) yes
N2 5_655 Mn1 N3 . 94.1(1) yes
Cl1 . Mn1 N3 5_655 97.50(8) yes
Cl1 5_655 Mn1 N3 5_655 95.12(8) yes
N2 . Mn1 N3 5_655 94.1(1) yes
N2 5_655 Mn1 N3 5_655 72.4(1) yes
N3 . Mn1 N3 5_655 161.44(15) yes
Mn1 . N2 C2 . 124.4(2) yes
Mn1 . N2 C6 . 117.2(2) yes
C2 . N2 C6 . 118.4(3) yes
Mn1 . N3 C7 . 118.1(2) yes
Mn1 . N3 C11 . 123.3(2) yes
C7 . N3 C11 . 118.3(3) yes
Hg1 . C1 N1 . 179.0(4) yes
N2 . C2 C3 . 122.9(4) yes
N2 . C2 H2 . 118.6(2) no
C3 . C2 H2 . 118.5(3) no
C2 . C3 C4 . 118.7(4) yes
C2 . C3 H3 . 120.7(3) no
C4 . C3 H3 . 120.7(2) no
C3 . C4 C5 . 119.1(4) yes
C3 . C4 H4 . 120.5(2) no
C5 . C4 H4 . 120.5(2) no
C4 . C5 C6 . 119.7(4) yes
C4 . C5 H5 . 120.2(2) no
C6 . C5 H5 . 120.2(2) no
N2 . C6 C5 . 121.2(3) yes
N2 . C6 C7 . 116.0(3) yes
C5 . C6 C7 . 122.8(3) yes
N3 . C7 C6 . 116.1(3) yes
N3 . C7 C8 . 121.6(3) yes
C6 . C7 C8 . 122.3(3) yes
C7 . C8 C9 . 119.3(4) yes
C7 . C8 H8 . 120.3(2) no
C9 . C8 H8 . 120.3(2) no
C8 . C9 C10 . 119.2(4) yes
C8 . C9 H9 . 120.4(2) no
C10 . C9 H9 . 120.4(2) no
C9 . C10 C11 . 118.6(4) yes
C9 . C10 H10 . 120.7(2) no
C11 . C10 H10 . 120.7(2) no
N3 . C11 C10 . 123.0(4) yes
N3 . C11 H11 . 118.5(2) no
C10 . C11 H11 . 118.5(2) 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 C1 . 2.036(4) yes
Hg1 C1 5_655 2.036(4) yes
Mn1 Cl1 . 2.4951(9) yes
Mn1 Cl1 5_655 2.4951(9) yes
Mn1 N2 . 2.280(3) yes
Mn1 N2 5_655 2.280(3) yes
Mn1 N3 . 2.238(3) yes
Mn1 N3 5_655 2.238(3) yes
N1 C1 . 1.126(6) yes
N2 C2 . 1.337(4) yes
N2 C6 . 1.340(4) yes
N3 C7 . 1.351(5) yes
N3 C11 . 1.337(4) yes
C2 C3 . 1.383(5) yes
C2 H2 . 0.950 no
C3 C4 . 1.370(6) yes
C3 H3 . 0.950 no
C4 C5 . 1.369(6) yes
C4 H4 . 0.950 no
C5 C6 . 1.395(5) yes
C5 H5 . 0.950 no
C6 C7 . 1.484(5) yes
C7 C8 . 1.387(5) yes
C8 C9 . 1.381(6) yes
C8 H8 . 0.950 no
C9 C10 . 1.376(6) yes
C9 H9 . 0.950 no
C10 C11 . 1.383(5) yes
C10 H10 . 0.950 no
C11 H11 . 0.950 no
