#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:25:41 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229091 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/02/7230245.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_7230245
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            'C40 H36 Cl4 Hg2 N8 O4'
_chemical_formula_weight         1235.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5711(7)
_cell_length_b                   14.2773(5)
_cell_length_c                   18.0085(7)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.20
_cell_volume                     4260.6(3)
_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      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0350
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23596
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.196
_exptl_absorpt_coefficient_mu    7.499
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       Block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.304
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00078(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0310
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0378P)²+2.0394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4236
_reflns_number_total             5289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00086g2.cif
_cod_data_source_block           1
_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               7230245
_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   0.153
_shelx_estimated_absorpt_t_max   0.315
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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 0.11402(2) 0.98746(2) 0.44402(2) 0.04218(7) Uani 1 1 d . .
O1 O 0.31986(14) 0.7996(2) 0.28561(17) 0.0628(9) Uani 1 1 d . .
O2 O 0.40708(13) 0.35127(17) 0.12240(15) 0.0433(6) Uani 1 1 d . .
N1 N 0.25899(18) 1.0104(2) 0.42169(18) 0.0380(7) Uani 1 1 d . .
N2 N 0.42261(15) 0.86056(19) 0.35187(15) 0.0339(6) Uani 1 1 d . .
H2A H 0.4722 0.8526 0.3644 0.041 Uiso 1 1 calc R U
N3 N 0.30947(17) 0.2692(2) 0.18006(17) 0.0450(8) Uani 1 1 d . .
H3A H 0.2648 0.2725 0.2042 0.054 Uiso 1 1 calc R U
N4 N 0.37691(17) 0.0664(2) 0.07061(16) 0.0376(7) Uani 1 1 d . .
C1 C 0.3005(2) 1.0875(3) 0.4394(2) 0.0456(9) Uani 1 1 d . .
H1A H 0.2727 1.1395 0.4572 0.055 Uiso 1 1 calc R U
C2 C 0.3834(2) 1.0924(3) 0.4321(2) 0.0488(10) Uani 1 1 d . .
H2B H 0.4110 1.1462 0.4462 0.059 Uiso 1 1 calc R U
C3 C 0.4246(2) 1.0164(2) 0.4038(2) 0.0402(8) Uani 1 1 d . .
H3B H 0.4804 1.0184 0.3984 0.048 Uiso 1 1 calc R U
C4 C 0.38174(18) 0.9370(2) 0.38345(17) 0.0304(7) Uani 1 1 d . .
C5 C 0.29839(19) 0.9364(2) 0.39435(18) 0.0345(7) Uani 1 1 d . .
H5A H 0.2694 0.8828 0.3822 0.041 Uiso 1 1 calc R U
C6 C 0.39062(18) 0.7984(2) 0.30338(19) 0.0350(7) Uani 1 1 d . .
C7 C 0.45099(19) 0.7280(2) 0.2727(2) 0.0413(8) Uani 1 1 d . .
H7A H 0.4975 0.7614 0.2536 0.050 Uiso 1 1 calc R U
H7B H 0.4693 0.6877 0.3127 0.050 Uiso 1 1 calc R U
C8 C 0.41545(18) 0.6684(2) 0.21164(19) 0.0334(7) Uani 1 1 d . .
C9 C 0.38092(19) 0.5818(3) 0.2274(2) 0.0378(8) Uani 1 1 d . .
H9A H 0.3814 0.5598 0.2760 0.045 Uiso 1 1 calc R U
C10 C 0.3457(2) 0.5277(2) 0.1723(2) 0.0383(8) Uani 1 1 d . .
C11 C 0.3454(2) 0.5615(3) 0.1008(2) 0.0459(9) Uani 1 1 d . .
H11A H 0.3217 0.5264 0.0633 0.055 Uiso 1 1 calc R U
C12 C 0.3796(2) 0.6462(3) 0.0842(2) 0.0496(10) Uani 1 1 d . .
H12A H 0.3798 0.6677 0.0354 0.059 Uiso 1 1 calc R U
C13 C 0.4137(2) 0.6999(3) 0.1396(2) 0.0414(8) Uani 1 1 d . .
H13A H 0.4358 0.7580 0.1280 0.050 Uiso 1 1 calc R U
C14 C 0.3055(2) 0.4363(3) 0.1917(3) 0.0528(10) Uani 1 1 d . .
H14A H 0.2505 0.4378 0.1733 0.063 Uiso 1 1 calc R U
H14B H 0.3029 0.4310 0.2453 0.063 Uiso 1 1 calc R U
C15 C 0.34664(18) 0.3494(2) 0.16113(19) 0.0331(7) Uani 1 1 d . .
C16 C 0.34037(19) 0.1795(2) 0.1622(2) 0.0372(7) Uani 1 1 d . .
C17 C 0.3627(2) 0.1177(3) 0.2175(2) 0.0499(10) Uani 1 1 d . .
H17A H 0.3572 0.1339 0.2673 0.060 Uiso 1 1 calc R U
C18 C 0.3933(3) 0.0324(3) 0.1976(3) 0.0541(11) Uani 1 1 d . .
H18A H 0.4098 -0.0095 0.2341 0.065 Uiso 1 1 calc R U
C19 C 0.3995(2) 0.0084(3) 0.1251(2) 0.0424(9) Uani 1 1 d . .
H19A H 0.4200 -0.0502 0.1128 0.051 Uiso 1 1 calc R U
C20 C 0.3494(2) 0.1509(2) 0.0889(2) 0.0377(7) Uani 1 1 d . .
H20A H 0.3358 0.1925 0.0511 0.045 Uiso 1 1 calc R U
Cl1 Cl 0.07648(7) 1.14501(7) 0.46690(6) 0.0581(3) Uani 1 1 d . .
Cl2 Cl 0.09934(6) 0.84878(8) 0.37329(7) 0.0600(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
Cl2 Hg Cl1 149.38(4) . .
Cl2 Hg N4 104.40(8) . 2_565
Cl1 Hg N4 98.89(8) . 2_565
Cl2 Hg N1 97.11(7) . .
Cl1 Hg N1 99.13(7) . .
N4 Hg N1 97.83(10) 2_565 .
C5 N1 C1 119.2(3) . .
C5 N1 Hg 115.6(2) . .
C1 N1 Hg 125.0(2) . .
C6 N2 C4 125.6(3) . .
C6 N2 H2A 117.2 . .
C4 N2 H2A 117.2 . .
C15 N3 C16 123.2(3) . .
C15 N3 H3A 118.4 . .
C16 N3 H3A 118.4 . .
C20 N4 C19 118.4(3) . .
C20 N4 Hg 122.9(2) . 2_564
C19 N4 Hg 118.6(3) . 2_564
N1 C1 C2 122.0(4) . .
N1 C1 H1A 119.0 . .
C2 C1 H1A 119.0 . .
C3 C2 C1 119.2(4) . .
C3 C2 H2B 120.4 . .
C1 C2 H2B 120.4 . .
C2 C3 C4 119.1(3) . .
C2 C3 H3B 120.4 . .
C4 C3 H3B 120.4 . .
C3 C4 C5 118.3(3) . .
C3 C4 N2 119.7(3) . .
C5 C4 N2 122.0(3) . .
N1 C5 C4 122.0(3) . .
N1 C5 H5A 119.0 . .
C4 C5 H5A 119.0 . .
O1 C6 N2 122.6(3) . .
O1 C6 C7 123.3(3) . .
N2 C6 C7 114.2(3) . .
C8 C7 C6 112.3(3) . .
C8 C7 H7A 109.1 . .
C6 C7 H7A 109.1 . .
C8 C7 H7B 109.1 . .
C6 C7 H7B 109.1 . .
H7A C7 H7B 107.9 . .
C13 C8 C9 118.4(3) . .
C13 C8 C7 120.8(3) . .
C9 C8 C7 120.8(3) . .
C10 C9 C8 121.5(3) . .
C10 C9 H9A 119.3 . .
C8 C9 H9A 119.3 . .
C11 C10 C9 118.4(3) . .
C11 C10 C14 121.2(3) . .
C9 C10 C14 120.3(3) . .
C12 C11 C10 120.9(3) . .
C12 C11 H11A 119.6 . .
C10 C11 H11A 119.6 . .
C11 C12 C13 120.2(4) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C8 C13 C12 120.7(4) . .
C8 C13 H13A 119.7 . .
C12 C13 H13A 119.7 . .
C10 C14 C15 115.2(3) . .
C10 C14 H14A 108.5 . .
C15 C14 H14A 108.5 . .
C10 C14 H14B 108.5 . .
C15 C14 H14B 108.5 . .
H14A C14 H14B 107.5 . .
O2 C15 N3 122.6(3) . .
O2 C15 C14 123.9(3) . .
N3 C15 C14 113.5(3) . .
C17 C16 C20 117.9(3) . .
C17 C16 N3 120.7(3) . .
C20 C16 N3 121.4(3) . .
C18 C17 C16 118.7(4) . .
C18 C17 H17A 120.7 . .
C16 C17 H17A 120.7 . .
C19 C18 C17 120.4(4) . .
C19 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
N4 C19 C18 122.0(4) . .
N4 C19 H19A 119.0 . .
C18 C19 H19A 119.0 . .
N4 C20 C16 122.5(3) . .
N4 C20 H20A 118.7 . .
C16 C20 H20A 118.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg Cl2 2.3669(10) .
Hg Cl1 2.3699(10) .
Hg N4 2.410(3) 2_565
Hg N1 2.458(3) .
O1 C6 1.216(4) .
O2 C15 1.221(4) .
N1 C5 1.336(4) .
N1 C1 1.337(5) .
N2 C6 1.354(4) .
N2 C4 1.405(4) .
N2 H2A 0.8600 .
N3 C15 1.344(4) .
N3 C16 1.416(4) .
N3 H3A 0.8600 .
N4 C20 1.332(4) .
N4 C19 1.337(5) .
N4 Hg 2.410(3) 2_564
C1 C2 1.381(5) .
C1 H1A 0.9300 .
C2 C3 1.379(5) .
C2 H2B 0.9300 .
C3 C4 1.387(5) .
C3 H3B 0.9300 .
C4 C5 1.395(4) .
C5 H5A 0.9300 .
C6 C7 1.521(5) .
C7 C8 1.511(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C13 1.374(5) .
C8 C9 1.391(5) .
C9 C10 1.386(5) .
C9 H9A 0.9300 .
C10 C11 1.376(5) .
C10 C14 1.507(5) .
C11 C12 1.368(6) .
C11 H11A 0.9300 .
C12 C13 1.378(5) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 C15 1.518(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C16 C17 1.381(5) .
C16 C20 1.390(5) .
C17 C18 1.367(6) .
C17 H17A 0.9300 .
C18 C19 1.354(6) .
C18 H18A 0.9300 .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
