#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:45:53 +0200 (dom 06 de sep de 2020) $
#$Revision: 256116 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/49/7704991.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_7704991
loop_
_publ_author_name
'Samie, Ali'
'Salimi, Alireza'
'Garrison, Jered C.'
_publ_section_title
;
 Coordination chemistry of mercury(ii) halide complexes: a combined
 experimental, theoretical and (ICSD & CSD) database study on the
 relationship between inorganic and organic units.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11859
_journal_page_last               11877
_journal_paper_doi               10.1039/d0dt01541e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C30 H20 Br2 Hg N4 O4'
_chemical_formula_weight         860.73
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.757(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.7132(10)
_cell_length_b                   5.6591(2)
_cell_length_c                   14.4049(6)
_cell_measurement_reflns_used    11314
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.4460
_cell_measurement_theta_min      5.2480
_cell_volume                     2736.44(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'ORTEP-3 for windows (Farrugia, 2012)'
_computing_publication_material  'WinGx (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.2603
_diffrn_detector_type            Onyx
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0978
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20329
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.176
_diffrn_reflns_theta_min         5.271
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.889
_exptl_absorpt_correction_T_max  0.2511
_exptl_absorpt_correction_T_min  0.1454
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    2.089
_exptl_crystal_description       needle
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0200
_exptl_crystal_size_rad          0.1000
_refine_diff_density_max         2.985
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0404
_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)+(0.0790P)²+3.2420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2777
_reflns_number_total             2817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01541e2.cif
_cod_data_source_block           shelx11
_cod_depositor_comments
'Adding full bibliography for 7704983--7704993.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7704991
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_correction_t_ave  0.2242
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
Hg1 Hg 0.000000 0.51887(4) 0.250000 0.02918(13) Uani 1 2 d S T P . .
Br1 Br -0.03274(2) 0.61553(8) 0.08154(3) 0.03488(15) Uani 1 1 d . . . . .
O2B O 0.12616(13) -0.0062(5) 0.4697(3) 0.0351(8) Uani 1 1 d . . . . .
O1 O 0.14260(10) -0.3427(6) 0.4044(2) 0.0424(7) Uani 1 1 d . . . . .
N2 N 0.09391(10) -0.1960(7) 0.2276(3) 0.0328(7) Uani 1 1 d . . . . .
N1 N 0.04746(9) 0.2073(7) 0.2305(2) 0.0318(7) Uani 1 1 d . . . . .
C5 C 0.18132(12) -0.1527(8) 0.7569(3) 0.0307(8) Uani 1 1 d . . . . .
C13 C 0.07505(13) 0.1366(8) 0.3081(3) 0.0329(8) Uani 1 1 d . . . . .
H13 H 0.079666 0.227968 0.365167 0.040 Uiso 1 1 calc R U . . .
C14 C 0.04373(13) 0.0812(9) 0.1506(3) 0.0339(8) Uani 1 1 d . . . . .
H14 H 0.024590 0.126543 0.093669 0.041 Uiso 1 1 calc R U . . .
C12 C 0.09721(13) -0.0681(9) 0.3072(3) 0.0297(8) Uani 1 1 d . . . . .
C15 C 0.06757(13) -0.1169(8) 0.1495(3) 0.0350(9) Uani 1 1 d . . . . .
H15 H 0.064920 -0.198829 0.090639 0.042 Uiso 1 1 calc R U . . .
C11 C 0.12511(12) -0.1598(8) 0.3976(3) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.17298(12) 0.0917(8) 0.6134(3) 0.0316(8) Uani 1 1 d . . . . .
H1 H 0.179159 0.228770 0.581996 0.038 Uiso 1 1 calc R U . . .
C10 C 0.19174(13) 0.0531(8) 0.7129(3) 0.0299(8) Uani 1 1 d . . . . .
C2 C 0.14665(13) -0.0663(9) 0.5648(3) 0.0326(9) Uani 1 1 d . . . . .
C6 C 0.19957(12) -0.1931(8) 0.8567(3) 0.0350(8) Uani 1 1 d . . . . .
H6 H 0.193018 -0.330382 0.887484 0.042 Uiso 1 1 calc R U . . .
C3 C 0.13645(12) -0.2748(8) 0.6074(3) 0.0355(9) Uani 1 1 d . . . . .
H3 H 0.118130 -0.384647 0.570407 0.043 Uiso 1 1 calc R U . . .
C9 C 0.21972(12) 0.2143(8) 0.7680(3) 0.0347(8) Uani 1 1 d . . . . .
H9 H 0.226697 0.353127 0.739006 0.042 Uiso 1 1 calc R U . . .
C4 C 0.15338(12) -0.3157(7) 0.7027(3) 0.0342(8) Uani 1 1 d . . . . .
H4 H 0.146431 -0.453181 0.732664 0.041 Uiso 1 1 calc R U . . .
C7 C 0.22624(17) -0.0349(9) 0.9072(4) 0.0374(10) Uani 1 1 d . . . . .
H7 H 0.238092 -0.062217 0.973430 0.045 Uiso 1 1 calc R U . . .
C8 C 0.23663(13) 0.1697(8) 0.8629(3) 0.0375(9) Uani 1 1 d . . . . .
H8 H 0.255549 0.277314 0.899342 0.045 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 -0.6760 1.2810 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2920 7.6850 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 '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
_geom_angle_publ_flag
Br1 Hg1 Br1 154.36(2) . 2 ?
Br1 Hg1 N1 96.70(8) . 2 ?
Br1 Hg1 N1 101.49(8) 2 2 ?
Br1 Hg1 N1 101.49(8) . . ?
Br1 Hg1 N1 96.70(8) 2 . ?
N1 Hg1 N1 89.26(16) 2 . ?
C11 O2B C2 119.9(4) . . ?
C15 N2 C12 115.7(4) . . ?
C14 N1 C13 117.0(4) . . ?
C14 N1 Hg1 124.0(3) . . ?
C13 N1 Hg1 118.3(3) . . ?
C10 C5 C4 120.4(4) . . ?
C10 C5 C6 118.8(4) . . ?
C4 C5 C6 120.9(4) . . ?
N1 C13 C12 121.5(4) . . ?
N1 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N1 C14 C15 120.9(4) . . ?
N1 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
N2 C12 C13 122.1(4) . . ?
N2 C12 C11 116.9(4) . . ?
C13 C12 C11 121.0(4) . . ?
N2 C15 C14 122.8(4) . . ?
N2 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
O1 C11 O2B 125.8(4) . . ?
O1 C11 C12 125.0(4) . . ?
O2B C11 C12 109.2(4) . . ?
C2 C1 C10 119.8(4) . . ?
C2 C1 H1 120.1 . . ?
C10 C1 H1 120.1 . . ?
C5 C10 C9 119.7(4) . . ?
C5 C10 C1 118.0(4) . . ?
C9 C10 C1 122.3(4) . . ?
C1 C2 O2B 117.0(4) . . ?
C1 C2 C3 122.8(4) . . ?
O2B C2 C3 120.0(4) . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.6(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Br1 2.4647(4) . ?
Hg1 Br1 2.4647(4) 2 ?
Hg1 N1 2.477(3) 2 ?
Hg1 N1 2.477(3) . ?
O2B C11 1.347(6) . ?
O2B C2 1.415(6) . ?
O1 C11 1.191(6) . ?
N2 C15 1.333(6) . ?
N2 C12 1.336(6) . ?
N1 C14 1.332(6) . ?
N1 C13 1.335(5) . ?
C5 C10 1.416(6) . ?
C5 C4 1.419(6) . ?
C5 C6 1.435(6) . ?
C13 C12 1.392(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(7) . ?
C14 H14 0.9500 . ?
C12 C11 1.504(6) . ?
C15 H15 0.9500 . ?
C1 C2 1.341(7) . ?
C1 C10 1.432(7) . ?
C1 H1 0.9500 . ?
C10 C9 1.419(6) . ?
C2 C3 1.416(7) . ?
C6 C7 1.358(7) . ?
C6 H6 0.9500 . ?
C3 C4 1.369(6) . ?
C3 H3 0.9500 . ?
C9 C8 1.366(6) . ?
C9 H9 0.9500 . ?
C4 H4 0.9500 . ?
C7 C8 1.413(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
