#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:25:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/02/7230246.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_7230246
loop_
_publ_author_name
'Mahat Chhetri, Pradhumna'
'Yang, Xiang-Kai'
'Chen, Jhy-Der'
_publ_section_title
;
 Mercury halide coordination polymers exhibiting reversible structural
 transformation
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2126
_journal_paper_doi               10.1039/C8CE00086G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C22 H21 Hg I2 N5 O2'
_chemical_formula_weight         841.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-12-01 deposited with the CCDC.
2018-03-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.086(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9250(5)
_cell_length_b                   17.9225(6)
_cell_length_c                   9.7074(3)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.27
_cell_volume                     2564.08(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_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  0.0386
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24645
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.297
_diffrn_reflns_theta_min         1.382
_exptl_absorpt_coefficient_mu    8.438
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2008/1(bruker axs, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.181
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.452
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0503P)²+7.9216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1254
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4106
_reflns_number_total             6330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00086g2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7230245--7230249.cif.
;
_cod_database_code               7230246
_shelx_shelxl_version_number     2014/7
_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   0.133
_shelx_estimated_absorpt_t_max   0.678
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Hg Hg 0.64808(2) 0.91801(2) 0.35201(3) 0.06691(14) Uani 1 1 d . .
I1 I 0.52608(5) 0.86553(6) 0.49187(7) 0.1163(4) Uani 1 1 d . .
I2 I 0.76555(4) 1.02780(4) 0.34883(7) 0.0792(2) Uani 1 1 d . .
O1 O 0.9050(4) 0.8953(3) 0.0331(7) 0.0738(16) Uani 1 1 d . .
O2 O 1.3559(3) 0.7322(3) 0.2249(4) 0.0503(12) Uani 1 1 d . .
N1 N 0.7313(5) 0.8081(4) 0.2867(8) 0.0658(18) Uani 1 1 d . .
N2 N 0.9082(4) 0.7709(4) 0.0692(7) 0.0609(17) Uani 1 1 d . .
H2A H 0.9353 0.7310 0.0489 0.073 Uiso 1 1 calc R U
N3 N 1.3717(3) 0.7009(3) 0.4526(5) 0.0396(12) Uani 1 1 d . .
H3A H 1.3481 0.7068 0.5272 0.048 Uiso 1 1 calc R U
N4 N 1.5658(4) 0.5950(4) 0.6173(6) 0.0525(15) Uani 1 1 d . .
C1 C 0.7065(6) 0.7395(6) 0.3115(10) 0.079(3) Uani 1 1 d . .
H1A H 0.6624 0.7321 0.3679 0.095 Uiso 1 1 calc R U
C2 C 0.7441(8) 0.6786(6) 0.2565(12) 0.088(3) Uani 1 1 d . .
H2B H 0.7241 0.6308 0.2733 0.105 Uiso 1 1 calc R U
C3 C 0.8113(6) 0.6886(5) 0.1764(11) 0.074(3) Uani 1 1 d . .
H3B H 0.8378 0.6475 0.1404 0.088 Uiso 1 1 calc R U
C4 C 0.8397(5) 0.7603(5) 0.1493(8) 0.057(2) Uani 1 1 d . .
C5 C 0.7969(5) 0.8203(5) 0.2078(8) 0.0587(19) Uani 1 1 d . .
H5A H 0.8142 0.8690 0.1918 0.070 Uiso 1 1 calc R U
C6 C 0.9383(5) 0.8349(5) 0.0184(8) 0.0567(19) Uani 1 1 d . .
C7 C 1.0200(5) 0.8254(5) -0.0566(9) 0.066(2) Uani 1 1 d . .
H7A H 1.0268 0.7732 -0.0794 0.079 Uiso 1 1 calc R U
H7B H 1.0107 0.8537 -0.1429 0.079 Uiso 1 1 calc R U
C8 C 1.1043(5) 0.8524(4) 0.0361(7) 0.0485(17) Uani 1 1 d . .
C9 C 1.1403(6) 0.9218(5) 0.0160(8) 0.061(2) Uani 1 1 d . .
H9A H 1.1149 0.9512 -0.0591 0.073 Uiso 1 1 calc R U
C10 C 1.2157(6) 0.9480(5) 0.1095(10) 0.071(2) Uani 1 1 d . .
H10A H 1.2405 0.9946 0.0961 0.085 Uiso 1 1 calc R U
C11 C 1.2524(5) 0.9044(5) 0.2204(9) 0.062(2) Uani 1 1 d . .
H11A H 1.3024 0.9217 0.2815 0.075 Uiso 1 1 calc R U
C12 C 1.2162(5) 0.8352(4) 0.2429(7) 0.0465(16) Uani 1 1 d . .
C13 C 1.1436(5) 0.8104(4) 0.1509(7) 0.0458(16) Uani 1 1 d . .
H13A H 1.1193 0.7638 0.1654 0.055 Uiso 1 1 calc R U
C14 C 1.2569(5) 0.7897(5) 0.3679(7) 0.060(2) Uani 1 1 d . .
H14A H 1.2804 0.8233 0.4435 0.071 Uiso 1 1 calc R U
H14B H 1.2096 0.7598 0.3985 0.071 Uiso 1 1 calc R U
C15 C 1.3322(4) 0.7390(4) 0.3387(6) 0.0390(14) Uani 1 1 d . .
C16 C 1.4460(4) 0.6532(4) 0.4629(6) 0.0383(14) Uani 1 1 d . .
C17 C 1.4735(5) 0.6163(4) 0.3521(7) 0.0469(16) Uani 1 1 d . .
H17A H 1.4421 0.6226 0.2622 0.056 Uiso 1 1 calc R U
C18 C 1.5477(5) 0.5704(4) 0.3760(8) 0.0570(19) Uani 1 1 d . .
H18A H 1.5674 0.5460 0.3016 0.068 Uiso 1 1 calc R U
C19 C 1.5935(5) 0.5601(5) 0.5099(8) 0.0566(19) Uani 1 1 d . .
H19A H 1.6437 0.5288 0.5253 0.068 Uiso 1 1 calc R U
C20 C 1.4955(5) 0.6407(4) 0.5939(7) 0.0471(16) Uani 1 1 d . .
H20A H 1.4784 0.6657 0.6695 0.057 Uiso 1 1 calc R U
N5 N 0.9971(8) 0.8674(6) 0.4706(13) 0.116(4) Uani 1 1 d . .
C21 C 1.0312(6) 0.9731(5) 0.3115(9) 0.070(2) Uani 1 1 d . .
H21A H 1.0903 0.9664 0.2863 0.084 Uiso 1 1 calc R U
H21B H 1.0294 1.0193 0.3609 0.084 Uiso 1 1 calc R U
H21C H 0.9865 0.9740 0.2286 0.084 Uiso 1 1 calc R U
C22 C 1.0126(6) 0.9138(6) 0.3971(12) 0.075(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'
I I -0.4742 1.8119 '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
N4 Hg N1 83.2(2) 4_475 .
N4 Hg I1 99.36(14) 4_475 .
N1 Hg I1 105.48(17) . .
N4 Hg I2 107.45(14) 4_475 .
N1 Hg I2 103.31(16) . .
I1 Hg I2 142.51(3) . .
C1 N1 C5 120.2(8) . .
C1 N1 Hg 122.1(7) . .
C5 N1 Hg 117.1(6) . .
C6 N2 C4 129.4(7) . .
C6 N2 H2A 115.3 . .
C4 N2 H2A 115.3 . .
C15 N3 C16 127.5(5) . .
C15 N3 H3A 116.3 . .
C16 N3 H3A 116.3 . .
C20 N4 C19 119.4(6) . .
C20 N4 Hg 119.5(5) . 4_676
C19 N4 Hg 121.0(5) . 4_676
N1 C1 C2 121.8(10) . .
N1 C1 H1A 119.1 . .
C2 C1 H1A 119.1 . .
C1 C2 C3 119.7(9) . .
C1 C2 H2B 120.1 . .
C3 C2 H2B 120.1 . .
C2 C3 C4 119.9(9) . .
C2 C3 H3B 120.0 . .
C4 C3 H3B 120.0 . .
C3 C4 N2 120.3(8) . .
C3 C4 C5 117.1(8) . .
N2 C4 C5 122.6(7) . .
N1 C5 C4 121.2(8) . .
N1 C5 H5A 119.4 . .
C4 C5 H5A 119.4 . .
O1 C6 N2 123.3(8) . .
O1 C6 C7 122.1(8) . .
N2 C6 C7 114.6(7) . .
C8 C7 C6 109.5(6) . .
C8 C7 H7A 109.8 . .
C6 C7 H7A 109.8 . .
C8 C7 H7B 109.8 . .
C6 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
C9 C8 C13 118.3(7) . .
C9 C8 C7 120.9(7) . .
C13 C8 C7 120.6(7) . .
C8 C9 C10 119.9(7) . .
C8 C9 H9A 120.1 . .
C10 C9 H9A 120.1 . .
C11 C10 C9 119.6(8) . .
C11 C10 H10A 120.2 . .
C9 C10 H10A 120.2 . .
C10 C11 C12 121.2(8) . .
C10 C11 H11A 119.4 . .
C12 C11 H11A 119.4 . .
C13 C12 C11 118.5(6) . .
C13 C12 C14 121.9(7) . .
C11 C12 C14 119.6(7) . .
C12 C13 C8 122.5(7) . .
C12 C13 H13A 118.7 . .
C8 C13 H13A 118.7 . .
C15 C14 C12 113.1(5) . .
C15 C14 H14A 109.0 . .
C12 C14 H14A 109.0 . .
C15 C14 H14B 109.0 . .
C12 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
O2 C15 N3 122.6(6) . .
O2 C15 C14 124.3(6) . .
N3 C15 C14 113.1(5) . .
C17 C16 C20 117.2(6) . .
C17 C16 N3 124.8(6) . .
C20 C16 N3 118.0(6) . .
C18 C17 C16 119.3(6) . .
C18 C17 H17A 120.4 . .
C16 C17 H17A 120.4 . .
C17 C18 C19 120.4(7) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
N4 C19 C18 120.3(7) . .
N4 C19 H19A 119.9 . .
C18 C19 H19A 119.9 . .
N4 C20 C16 123.6(6) . .
N4 C20 H20A 118.2 . .
C16 C20 H20A 118.2 . .
C22 C21 H21A 109.5 . .
C22 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C22 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C22 C21 177.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg N4 2.423(6) 4_475
Hg N1 2.464(7) .
Hg I1 2.6124(7) .
Hg I2 2.6389(7) .
O1 C6 1.208(9) .
O2 C15 1.218(7) .
N1 C1 1.317(11) .
N1 C5 1.352(10) .
N2 C6 1.352(10) .
N2 C4 1.392(10) .
N2 H2A 0.8600 .
N3 C15 1.353(8) .
N3 C16 1.391(8) .
N3 H3A 0.8600 .
N4 C20 1.322(9) .
N4 C19 1.336(10) .
N4 Hg 2.423(6) 4_676
C1 C2 1.373(15) .
C1 H1A 0.9300 .
C2 C3 1.375(14) .
C2 H2B 0.9300 .
C3 C4 1.391(12) .
C3 H3B 0.9300 .
C4 C5 1.415(11) .
C5 H5A 0.9300 .
C6 C7 1.525(11) .
C7 C8 1.507(11) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.381(11) .
C8 C13 1.396(9) .
C9 C10 1.411(12) .
C9 H9A 0.9300 .
C10 C11 1.372(12) .
C10 H10A 0.9300 .
C11 C12 1.384(11) .
C11 H11A 0.9300 .
C12 C13 1.365(10) .
C12 C14 1.508(9) .
C13 H13A 0.9300 .
C14 C15 1.507(9) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C16 C17 1.379(9) .
C16 C20 1.385(9) .
C17 C18 1.369(10) .
C17 H17A 0.9300 .
C18 C19 1.383(11) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
N5 C22 1.143(13) .
C21 C22 1.404(14) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
