#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:47:54 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/24/7232482.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_7232482
loop_
_publ_author_name
'Nezhadali Baghan, Zahra'
'Salimi, Alireza'
'Eshtiagh-Hosseini, Hossein'
'Oliver, Allen G.'
_publ_section_title
;
 Hydrogen-bonded 3D network of d10-metal halide coordination polymer
 containing N-(3-pyridinyl) nicotinamide: influence of ligand
 conformation, halide anions and solvent
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2691
_journal_paper_doi               10.1039/C9CE00107G
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C11 H9 Cl2 Hg N3 O'
_chemical_formula_weight         470.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-02-16 deposited with the CCDC.    2019-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.349(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9213(6)
_cell_length_b                   13.4161(10)
_cell_length_c                   11.9553(9)
_cell_measurement_reflns_used    6312
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.29
_cell_volume                     1264.99(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15429
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.511
_diffrn_reflns_theta_min         2.287
_exptl_absorpt_coefficient_mu    12.579
_exptl_absorpt_correction_T_max  0.4915
_exptl_absorpt_correction_T_min  0.2163
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.472
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.184
_refine_diff_density_max         4.418
_refine_diff_density_min         -3.426
_refine_diff_density_rms         0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.528
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.528
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0926
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+86.6279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2511
_reflns_number_total             2619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00107g2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7232480--7232484.cif.'
_cod_database_code               7232482
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.162
_shelx_estimated_absorpt_t_max   0.206
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.449(3) 0.5306(14) 0.7243(18) 0.028(3) Uani 1 1 d . .
H1 H 0.5089 0.5083 0.7921 0.033 Uiso 1 1 calc R U
C2 C 0.534(3) 0.5927(14) 0.6558(18) 0.028(3) Uani 1 1 d . .
C3 C 0.446(3) 0.6226(18) 0.560(2) 0.036(5) Uani 1 1 d . .
H3 H 0.4990 0.6632 0.5088 0.044 Uiso 1 1 calc R U
C4 C 0.279(2) 0.5948(14) 0.5363(15) 0.022(3) Uani 1 1 d . .
H4 H 0.2158 0.6188 0.4702 0.027 Uiso 1 1 calc R U
C5 C 0.205(3) 0.5337(15) 0.6068(15) 0.022(3) Uani 1 1 d . .
H5 H 0.0903 0.5139 0.5887 0.027 Uiso 1 1 calc R U
C6 C 0.727(3) 0.6274(16) 0.6670(17) 0.030(3) Uani 1 1 d . .
C7 C 0.956(3) 0.6593(17) 0.800(2) 0.036(5) Uani 1 1 d . .
C8 C 1.032(3) 0.6222(17) 0.900(2) 0.035(5) Uani 1 1 d . .
H8 H 0.9706 0.5779 0.9428 0.041 Uiso 1 1 calc R U
C9 C 1.186(2) 0.6471(17) 0.9352(16) 0.026(4) Uani 1 1 d . .
H9 H 1.2424 0.6180 1.0010 0.031 Uiso 1 1 calc R U
C10 C 1.268(3) 0.7193(15) 0.8722(16) 0.025(3) Uani 1 1 d . .
H10 H 1.3764 0.7429 0.9018 0.030 Uiso 1 1 calc R U
C11 C 1.043(3) 0.7261(16) 0.7391(18) 0.034(5) Uani 1 1 d . .
H11 H 0.9907 0.7521 0.6705 0.040 Uiso 1 1 calc R U
N1 N 0.291(2) 0.4998(12) 0.7032(13) 0.021(3) Uani 1 1 d . .
N2 N 1.204(2) 0.7553(13) 0.7763(14) 0.025(3) Uani 1 1 d . .
N3 N 0.784(3) 0.6315(15) 0.7703(18) 0.045(5) Uani 1 1 d . .
H3A H 0.7176 0.6171 0.8230 0.054 Uiso 1 1 calc R U
O1 O 0.803(2) 0.6380(11) 0.5860(12) 0.030(3) Uani 1 1 d . .
Cl1 Cl 0.3612(7) 0.3905(5) 0.9813(4) 0.0330(11) Uani 1 1 d . .
Cl2 Cl -0.1283(7) 0.3778(4) 0.7632(4) 0.0325(11) Uani 1 1 d . .
Hg1 Hg 0.16572(11) 0.38138(7) 0.81616(7) 0.0322(3) Uani 1 1 d . .
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'
O O 0.0106 0.0060 '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
N1 C1 C2 125.6(19) . .
C3 C2 C1 116(2) . .
C3 C2 C6 114(2) . .
C1 C2 C6 130.2(18) . .
C2 C3 C4 121(2) . .
C5 C4 C3 119.9(19) . .
C4 C5 N1 121.4(18) . .
O1 C6 N3 128(2) . .
O1 C6 C2 121.1(19) . .
N3 C6 C2 110(2) . .
C8 C7 C11 119.7(19) . .
C8 C7 N3 117(2) . .
C11 C7 N3 123(2) . .
C9 C8 C7 121(2) . .
C8 C9 C10 118(2) . .
N2 C10 C9 124.0(19) . .
N2 C11 C7 120.6(19) . .
C1 N1 C5 116.5(18) . .
C1 N1 Hg1 122.8(13) . .
C5 N1 Hg1 120.5(13) . .
C10 N2 C11 117.1(19) . .
C10 N2 Hg1 122.5(14) . 2_656
C11 N2 Hg1 119.8(14) . 2_656
C6 N3 C7 120(2) . .
N2 Hg1 Cl2 109.3(5) 2_646 .
N2 Hg1 N1 89.4(5) 2_646 .
Cl2 Hg1 N1 108.4(4) . .
N2 Hg1 Cl1 98.5(4) 2_646 .
Cl2 Hg1 Cl1 140.26(18) . .
N1 Hg1 Cl1 99.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.32(3) .
C1 C2 1.39(3) .
C2 C3 1.34(3) .
C2 C6 1.59(3) .
C3 C4 1.38(3) .
C4 C5 1.35(3) .
C5 N1 1.36(2) .
C6 O1 1.19(3) .
C6 N3 1.28(3) .
C7 C8 1.37(3) .
C7 C11 1.38(3) .
C7 N3 1.43(3) .
C8 C9 1.30(3) .
C9 C10 1.42(3) .
C10 N2 1.30(3) .
C11 N2 1.37(3) .
N1 Hg1 2.361(17) .
N2 Hg1 2.315(18) 2_656
Cl1 Hg1 2.396(5) .
Cl2 Hg1 2.357(5) .
Hg1 N2 2.315(18) 2_646
