#------------------------------------------------------------------------------
#$Date: 2019-11-07 21:30:09 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/30/7233010.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_7233010
loop_
_publ_author_name
'Samie, Ali'
'Salimi, Alireza'
_publ_section_title
;
 Conformational variation of ligands in mercury halide complexes; high and
 low Z′ structures
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4951
_journal_paper_doi               10.1039/C9CE00185A
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C22 H16 Br2 Hg N4 O4'
_chemical_formula_sum            'C22 H16 Br2 Hg N4 O4'
_chemical_formula_weight         760.80
_chemical_melting_point          380.7
_chemical_name_common            5
_chemical_name_systematic        5
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-07-02 deposited with the CCDC.    2019-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.967(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.977(13)
_cell_length_b                   4.969(3)
_cell_length_c                   26.436(17)
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      33.4
_cell_measurement_theta_min      2.2
_cell_volume                     2469(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      143(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury375R (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1525
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11245
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_min         2.838
_exptl_absorpt_coefficient_mu    9.506
_exptl_absorpt_correction_T_max  0.4068
_exptl_absorpt_correction_T_min  0.2146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.047
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.910
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       0.00111(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0540
_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)+(0.0323P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2323
_reflns_number_total             2693
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce00185a2.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 7233007--7233011.cif.
;
_cod_database_code               7233010
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 0.6888(12) -0.542(4) 0.0243(8) 0.079(5) Uani 0.5049 1 d . . P A 1
H2A H 0.7317 -0.4851 0.0442 0.094 Uiso 0.5049 1 calc R U P A 1
C3A C 0.6884(13) -0.608(4) -0.0266(7) 0.083(6) Uani 0.5049 1 d . . P A 1
H3A H 0.7307 -0.5996 -0.0421 0.099 Uiso 0.5049 1 calc R U P A 1
C6A C 0.5654(11) -0.638(4) 0.0194(7) 0.071(5) Uani 0.5049 1 d . . P A 1
H6A H 0.5236 -0.6501 0.0353 0.085 Uiso 0.5049 1 calc R U P A 1
C5A C 0.5623(13) -0.703(4) -0.0312(8) 0.087(6) Uani 0.5049 1 d . . P A 1
H5A H 0.5188 -0.7594 -0.0505 0.104 Uiso 0.5049 1 calc R U P A 1
C2B C 0.6518(10) -0.379(4) 0.0150(7) 0.065(4) Uani 0.4951 1 d . . P A 2
H2B H 0.6698 -0.2103 0.0278 0.079 Uiso 0.4951 1 calc R U P A 2
C3B C 0.6514(12) -0.443(5) -0.0350(7) 0.079(5) Uani 0.4951 1 d . . P A 2
H3B H 0.6696 -0.3186 -0.0571 0.094 Uiso 0.4951 1 calc R U P A 2
C6B C 0.5991(11) -0.809(3) 0.0298(6) 0.061(4) Uani 0.4951 1 d . . P A 2
H6B H 0.5818 -0.9334 0.0524 0.073 Uiso 0.4951 1 calc R U P A 2
C10B C 0.5986(12) -0.867(4) -0.0214(8) 0.079(6) Uani 0.4951 1 d . . P A 2
H5B H 0.5799 -1.0339 -0.0345 0.094 Uiso 0.4951 1 calc R U P A 2
C1 C 0.6263(5) -0.5594(16) 0.0466(3) 0.0554(19) Uani 1 1 d . . . . .
O1 O 0.7015(5) -0.798(2) 0.1282(3) 0.126(4) Uani 1 1 d . . . . .
N2 N 0.6924(4) -0.6190(13) 0.2266(3) 0.0623(18) Uani 1 1 d . . . . .
C11 C 0.6832(4) -0.5232(16) 0.2722(3) 0.0603(19) Uani 1 1 d . . . . .
H11 H 0.7105 -0.5984 0.3017 0.072 Uiso 1 1 calc R U . . .
C4 C 0.6250(6) -0.685(2) -0.0540(3) 0.077(3) Uani 1 1 d . . . . .
H4 H 0.6232 -0.7272 -0.0892 0.092 Uiso 1 1 calc R U . A 1
Hg1 Hg 0.5000 0.12570(7) 0.2500 0.05270(19) Uani 1 2 d S T P . .
Br1 Br 0.46624(5) 0.21807(18) 0.15815(3) 0.0658(3) Uani 1 1 d . . . . .
C8 C 0.6537(4) -0.4995(14) 0.1863(3) 0.0513(16) Uani 1 1 d . . . . .
C7 C 0.6648(5) -0.6084(16) 0.1352(3) 0.061(2) Uani 1 1 d . . . . .
O2 O 0.6239(3) -0.4773(11) 0.09756(19) 0.0606(13) Uani 1 1 d . . . . .
C10 C 0.6355(5) -0.3187(16) 0.2788(3) 0.062(2) Uani 1 1 d . . . . .
H10 H 0.6305 -0.2585 0.3122 0.074 Uiso 1 1 calc R U . . .
C9 C 0.6057(4) -0.2969(15) 0.1925(3) 0.0528(17) Uani 1 1 d . . . . .
H9 H 0.5784 -0.2200 0.1632 0.063 Uiso 1 1 calc R U . . .
N1 N 0.5969(3) -0.2072(12) 0.2386(2) 0.0541(14) 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'
Br Br -0.2901 2.4595 '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'
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'
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
C3A C2A C1 120.3(19) . .
C3A C2A H2A 119.8 . .
C1 C2A H2A 119.8 . .
C4 C3A C2A 118(2) . .
C4 C3A H3A 121.1 . .
C2A C3A H3A 121.1 . .
C1 C6A C5A 121(2) . .
C1 C6A H6A 119.5 . .
C5A C6A H6A 119.5 . .
C6A C5A C4 118.4(19) . .
C6A C5A H5A 120.8 . .
C4 C5A H5A 120.8 . .
C1 C2B C3B 119.3(16) . .
C1 C2B H2B 120.4 . .
C3B C2B H2B 120.4 . .
C2B C3B C4 120.9(17) . .
C2B C3B H3B 119.5 . .
C4 C3B H3B 119.5 . .
C10B C6B C1 116.8(16) . .
C10B C6B H6B 121.6 . .
C1 C6B H6B 121.6 . .
C6B C10B C4 121.2(15) . .
C6B C10B H5B 119.4 . .
C4 C10B H5B 119.4 . .
C2B C1 C6B 122.5(12) . .
C6A C1 C2A 120.8(14) . .
C6A C1 O2 117.4(12) . .
C2B C1 O2 117.2(10) . .
C6B C1 O2 120.2(10) . .
C2A C1 O2 121.6(11) . .
C11 N2 C8 115.7(7) . .
N2 C11 C10 123.0(7) . .
N2 C11 H11 118.5 . .
C10 C11 H11 118.5 . .
C3B C4 C10B 119.3(13) . .
C3A C4 C5A 121.7(14) . .
C3A C4 H4 119.2 . .
C5A C4 H4 119.2 . .
Br1 Hg1 Br1 158.56(5) . 2_655
Br1 Hg1 N1 95.68(13) . .
Br1 Hg1 N1 98.34(13) 2_655 .
Br1 Hg1 N1 98.34(13) . 2_655
Br1 Hg1 N1 95.68(13) 2_655 2_655
N1 Hg1 N1 98.1(3) . 2_655
N2 C8 C9 121.6(7) . .
N2 C8 C7 115.1(7) . .
C9 C8 C7 123.2(7) . .
O1 C7 O2 123.7(8) . .
O1 C7 C8 125.4(8) . .
O2 C7 C8 110.8(7) . .
C7 O2 C1 118.4(6) . .
N1 C10 C11 120.3(8) . .
N1 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
N1 C9 C8 121.4(7) . .
N1 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C10 N1 C9 117.9(7) . .
C10 N1 Hg1 120.7(5) . .
C9 N1 Hg1 121.0(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2A C3A 1.38(3) .
C2A C1 1.40(2) .
C2A H2A 0.9500 .
C3A C4 1.37(2) .
C3A H3A 0.9500 .
C6A C1 1.332(19) .
C6A C5A 1.37(3) .
C6A H6A 0.9500 .
C5A C4 1.41(3) .
C5A H5A 0.9500 .
C2B C1 1.36(2) .
C2B C3B 1.36(2) .
C2B H2B 0.9500 .
C3B C4 1.37(2) .
C3B H3B 0.9500 .
C6B C10B 1.38(3) .
C6B C1 1.391(18) .
C6B H6B 0.9500 .
C10B C4 1.39(2) .
C10B H5B 0.9500 .
C1 O2 1.414(9) .
O1 C7 1.203(10) .
N2 C11 1.331(10) .
N2 C8 1.346(9) .
C11 C10 1.387(12) .
C11 H11 0.9500 .
C4 H4 0.9500 .
Hg1 Br1 2.4669(17) .
Hg1 Br1 2.4669(17) 2_655
Hg1 N1 2.523(6) .
Hg1 N1 2.523(6) 2_655
C8 C9 1.382(10) .
C8 C7 1.497(11) .
C7 O2 1.342(9) .
C10 N1 1.324(9) .
C10 H10 0.9500 .
C9 N1 1.330(9) .
C9 H9 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1 C2A C3A C4 1(3)
C1 C6A C5A C4 0(3)
C1 C2B C3B C4 1(3)
C1 C6B C10B C4 1(3)
C5A C6A C1 C2B 45(2)
C5A C6A C1 C6B -78(2)
C5A C6A C1 C2A 0(3)
C5A C6A C1 O2 175.5(15)
C3B C2B C1 C6A -46(2)
C3B C2B C1 C6B 0(3)
C3B C2B C1 C2A 75(2)
C3B C2B C1 O2 -176.3(16)
C10B C6B C1 C6A 75(2)
C10B C6B C1 C2B -1(2)
C10B C6B C1 C2A -46(2)
C10B C6B C1 O2 175.4(14)
C3A C2A C1 C6A 0(3)
C3A C2A C1 C2B -77(2)
C3A C2A C1 C6B 46(2)
C3A C2A C1 O2 -175.9(14)
C8 N2 C11 C10 1.7(12)
C2B C3B C4 C3A -80(2)
C2B C3B C4 C10B 0(3)
C2B C3B C4 C5A 44(2)
C2A C3A C4 C3B 72(2)
C2A C3A C4 C10B -46(2)
C2A C3A C4 C5A -1(3)
C6B C10B C4 C3B -1(3)
C6B C10B C4 C3A 46(2)
C6B C10B C4 C5A -76(2)
C6A C5A C4 C3B -44(2)
C6A C5A C4 C3A 1(3)
C6A C5A C4 C10B 76(2)
C11 N2 C8 C9 -2.2(12)
C11 N2 C8 C7 179.8(7)
N2 C8 C7 O1 4.4(14)
C9 C8 C7 O1 -173.6(10)
N2 C8 C7 O2 179.9(6)
C9 C8 C7 O2 1.9(12)
O1 C7 O2 C1 -2.8(14)
C8 C7 O2 C1 -178.3(6)
C6A C1 O2 C7 121.4(12)
C2B C1 O2 C7 -115.7(12)
C6B C1 O2 C7 68.1(14)
C2A C1 O2 C7 -62.7(15)
N2 C11 C10 N1 -0.6(13)
N2 C8 C9 N1 1.5(12)
C7 C8 C9 N1 179.4(7)
C11 C10 N1 C9 -0.2(12)
C11 C10 N1 Hg1 172.8(6)
C8 C9 N1 C10 -0.2(12)
C8 C9 N1 Hg1 -173.2(6)
