#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:28:00 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244405 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/88/7238866.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_7238866
loop_
_publ_author_name
'Dey, Avishek'
'Mandal, Sumit K.'
'Biradha, Kumar'
_publ_section_title
;
 Metal--organic gels and coordination networks of
 pyridine-3,5-bis(1-methyl-benzimidazole-2-yl) and metal halides: self
 sustainability, mechano, chemical responsiveness and gas and dye
 sorptions
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9769
_journal_paper_doi               10.1039/c3ce41501e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C21 H17 Cl2 Hg N5'
_chemical_formula_weight         610.89
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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                 108.323(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.578(3)
_cell_length_b                   8.8123(16)
_cell_length_c                   16.385(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1998.2(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0956
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23838
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    7.989
_exptl_absorpt_correction_T_max  0.354
_exptl_absorpt_correction_T_min  0.194
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.097
_refine_diff_density_min         -1.297
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                2568
_reflns_number_total             3717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41501e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1998.2(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7238866
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
Hg1 Hg 0.26040(3) 0.03133(4) 0.12954(2) 0.04290(17) Uani 1 1 d .
Cl2A Cl 0.37579(19) -0.0734(3) 0.25567(15) 0.0530(7) Uani 1 1 d .
Cl1 Cl 0.2918(2) -0.0088(3) -0.00655(16) 0.0538(7) Uani 1 1 d .
N1 N 0.3151(5) 0.2969(8) 0.1462(4) 0.0376(17) Uani 1 1 d .
C1 C 0.3220(6) 0.3713(10) 0.0768(5) 0.039(2) Uani 1 1 d .
H1 H 0.2959 0.3257 0.0233 0.047 Uiso 1 1 calc R
C2 C 0.3655(7) 0.5110(9) 0.0801(6) 0.035(2) Uani 1 1 d .
C3 C 0.4015(6) 0.5799(10) 0.1612(5) 0.037(2) Uani 1 1 d .
H3 H 0.4279 0.6768 0.1659 0.045 Uiso 1 1 calc R
C4 C 0.3980(6) 0.5049(10) 0.2337(6) 0.037(2) Uani 1 1 d .
C5 C 0.3528(6) 0.3624(10) 0.2225(5) 0.038(2) Uani 1 1 d .
H5 H 0.3489 0.3111 0.2710 0.046 Uiso 1 1 calc R
N11 N 0.3041(6) 0.5418(9) -0.0752(5) 0.047(2) Uani 1 1 d .
N12 N 0.4361(5) 0.6847(8) -0.0077(5) 0.0400(18) Uani 1 1 d .
C11 C 0.3693(7) 0.5815(11) -0.0004(5) 0.042(2) Uani 1 1 d .
C12 C 0.4128(7) 0.7183(10) -0.0946(6) 0.043(2) Uani 1 1 d .
C13 C 0.3314(6) 0.6296(11) -0.1348(6) 0.043(2) Uani 1 1 d .
C14 C 0.2894(8) 0.6409(14) -0.2256(6) 0.062(3) Uani 1 1 d .
H14 H 0.2357 0.5838 -0.2554 0.075 Uiso 1 1 calc R
C15 C 0.3330(10) 0.7422(17) -0.2675(8) 0.077(4) Uani 1 1 d .
H15 H 0.3074 0.7519 -0.3269 0.092 Uiso 1 1 calc R
C16 C 0.4120(11) 0.8280(15) -0.2248(8) 0.077(4) Uani 1 1 d .
H16 H 0.4370 0.8948 -0.2563 0.093 Uiso 1 1 calc R
C17 C 0.4556(8) 0.8197(12) -0.1377(7) 0.057(3) Uani 1 1 d .
H17 H 0.5096 0.8772 -0.1092 0.068 Uiso 1 1 calc R
C18 C 0.5205(10) 0.7490(16) 0.0607(8) 0.087(4) Uani 1 1 d .
H18A H 0.5540 0.8197 0.0355 0.131 Uiso 1 1 calc R
H18B H 0.5636 0.6685 0.0880 0.131 Uiso 1 1 calc R
H18C H 0.4983 0.8004 0.1027 0.131 Uiso 1 1 calc R
N21 N 0.3903(5) 0.5819(9) 0.3778(4) 0.0386(17) Uani 1 1 d .
N22 N 0.5220(5) 0.6446(9) 0.3464(4) 0.0403(18) Uani 1 1 d .
C21 C 0.4362(7) 0.5743(10) 0.3188(5) 0.036(2) Uani 1 1 d .
C22 C 0.4501(6) 0.6659(10) 0.4455(5) 0.036(2) Uani 1 1 d .
C23 C 0.5307(6) 0.7060(9) 0.4260(5) 0.035(2) Uani 1 1 d .
C24 C 0.6044(7) 0.7961(11) 0.4806(6) 0.048(2) Uani 1 1 d .
H24 H 0.6601 0.8211 0.4675 0.058 Uiso 1 1 calc R
C25 C 0.5883(7) 0.8449(12) 0.5549(6) 0.054(3) Uani 1 1 d .
H25 H 0.6338 0.9076 0.5924 0.064 Uiso 1 1 calc R
C26 C 0.5061(8) 0.8032(12) 0.5757(6) 0.052(3) Uani 1 1 d .
H26 H 0.4989 0.8365 0.6272 0.062 Uiso 1 1 calc R
C27 C 0.4359(7) 0.7142(11) 0.5218(5) 0.045(2) Uani 1 1 d .
H27 H 0.3808 0.6870 0.5355 0.053 Uiso 1 1 calc R
C28 C 0.5951(8) 0.6585(14) 0.3028(7) 0.064(3) Uani 1 1 d .
H28A H 0.6494 0.7147 0.3385 0.095 Uiso 1 1 calc R
H28B H 0.5680 0.7108 0.2492 0.095 Uiso 1 1 calc R
H28C H 0.6159 0.5593 0.2921 0.095 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
N21 Hg1 Cl2A 122.70(19) 2_545 .
N21 Hg1 Cl1 116.71(18) 2_545 .
Cl2A Hg1 Cl1 116.67(9) . .
N21 Hg1 N1 95.5(3) 2_545 .
Cl2A Hg1 N1 98.92(18) . .
Cl1 Hg1 N1 95.27(17) . .
C5 N1 C1 117.8(7) . .
C5 N1 Hg1 122.7(6) . .
C1 N1 Hg1 118.6(5) . .
N1 C1 C2 124.0(8) . .
C1 C2 C3 116.9(8) . .
C1 C2 C11 119.2(8) . .
C3 C2 C11 123.8(8) . .
C4 C3 C2 120.4(8) . .
C3 C4 C5 117.4(8) . .
C3 C4 C21 121.1(8) . .
C5 C4 C21 121.4(8) . .
N1 C5 C4 123.3(8) . .
C11 N11 C13 102.6(8) . .
C11 N12 C12 106.3(7) . .
C11 N12 C18 129.1(8) . .
C12 N12 C18 124.6(8) . .
N11 C11 N12 114.5(8) . .
N11 C11 C2 119.5(9) . .
N12 C11 C2 126.0(8) . .
C13 C12 C17 124.3(9) . .
C13 C12 N12 105.2(8) . .
C17 C12 N12 130.5(10) . .
N11 C13 C12 111.4(8) . .
N11 C13 C14 130.2(9) . .
C12 C13 C14 118.4(9) . .
C15 C14 C13 116.5(11) . .
C16 C15 C14 122.7(11) . .
C17 C16 C15 122.9(11) . .
C16 C17 C12 115.2(11) . .
C21 N21 C22 105.8(7) . .
C21 N21 Hg1 131.7(6) . 2
C22 N21 Hg1 121.0(6) . 2
C21 N22 C23 107.4(7) . .
C21 N22 C28 128.3(8) . .
C23 N22 C28 124.3(8) . .
N22 C21 N21 111.0(7) . .
N22 C21 C4 123.4(8) . .
N21 C21 C4 125.6(8) . .
C23 C22 N21 108.9(7) . .
C23 C22 C27 120.9(8) . .
N21 C22 C27 130.2(9) . .
C22 C23 N22 106.9(8) . .
C22 C23 C24 122.8(8) . .
N22 C23 C24 130.3(9) . .
C25 C24 C23 115.5(9) . .
C24 C25 C26 122.1(9) . .
C27 C26 C25 121.3(9) . .
C26 C27 C22 117.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N21 2.208(7) 2_545
Hg1 Cl2A 2.401(2) .
Hg1 Cl1 2.439(3) .
Hg1 N1 2.460(7) .
N1 C5 1.329(10) .
N1 C1 1.343(10) .
C1 C2 1.378(12) .
C2 C3 1.405(12) .
C2 C11 1.475(12) .
C3 C4 1.374(12) .
C4 C5 1.404(12) .
C4 C21 1.462(12) .
N11 C11 1.339(12) .
N11 C13 1.398(12) .
N12 C11 1.365(12) .
N12 C12 1.387(11) .
N12 C18 1.492(15) .
C12 C13 1.401(13) .
C12 C17 1.401(13) .
C13 C14 1.423(12) .
C14 C15 1.395(17) .
C15 C16 1.371(18) .
C16 C17 1.369(15) .
N21 C21 1.338(11) .
N21 C22 1.389(10) .
N21 Hg1 2.208(7) 2
N22 C21 1.342(11) .
N22 C23 1.381(10) .
N22 C28 1.462(12) .
C22 C23 1.357(12) .
C22 C27 1.397(12) .
C23 C24 1.407(12) .
C24 C25 1.378(13) .
C25 C26 1.394(14) .
C26 C27 1.369(13) .
