#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/70/7217090.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_7217090
loop_
_publ_author_name
'Khavasi, Hamid Reza'
'Esmaeili, Maryam'
_publ_section_title
;
 Temperature-dependent halogen⋯halogen synthon crossover in
 coordination compounds
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              8479
_journal_paper_doi               10.1039/C4CE00692E
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C12 H9 Br Hg I2 N2 O'
_chemical_formula_weight         731.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.658(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.3903(15)
_cell_length_b                   14.1304(6)
_cell_length_c                   9.1996(6)
_cell_measurement_reflns_used    13230
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.63
_cell_volume                     3253.8(3)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0827
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13230
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    15.705
_exptl_absorpt_correction_T_max  0.1948
_exptl_absorpt_correction_T_min  0.0370
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.614
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0738P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                2328
_reflns_number_total             3201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00692e1.cif
_cod_data_source_block           d:\determination\solution\754\kh754-abs1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7217090--7217091.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C12 H9 Br1 Hg1 I2 N2 O1'
_cod_database_code               7217090
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3130(5) 0.3574(8) 0.4221(10) 0.035(2) Uani 1 1 d .
H1 H 0.3067 0.4166 0.3784 0.042 Uiso 1 1 calc R
C2 C 0.2942(5) 0.2763(9) 0.3466(11) 0.044(3) Uani 1 1 d .
H2 H 0.2747 0.2802 0.2518 0.053 Uiso 1 1 calc R
C3 C 0.3047(5) 0.1900(9) 0.4133(11) 0.041(3) Uani 1 1 d .
H3 H 0.2916 0.1357 0.3624 0.050 Uiso 1 1 calc R
C4 C 0.3506(5) 0.2599(8) 0.6244(10) 0.036(2) Uani 1 1 d .
H4 H 0.3693 0.2540 0.7200 0.043 Uiso 1 1 calc R
C5 C 0.3416(4) 0.3493(8) 0.5644(10) 0.032(2) Uani 1 1 d .
C6 C 0.3621(5) 0.4303(8) 0.6612(10) 0.032(2) Uani 1 1 d .
C7 C 0.3981(4) 0.5899(7) 0.6730(10) 0.031(2) Uani 1 1 d .
C8 C 0.4329(4) 0.5856(9) 0.8053(11) 0.040(3) Uani 1 1 d .
H8 H 0.4441 0.5274 0.8468 0.048 Uiso 1 1 calc R
C9 C 0.4508(4) 0.6693(9) 0.8755(11) 0.038(2) Uani 1 1 d .
C10 C 0.4379(6) 0.7560(10) 0.8133(15) 0.053(3) Uani 1 1 d .
H10 H 0.4510 0.8113 0.8607 0.063 Uiso 1 1 calc R
C11 C 0.4048(6) 0.7590(9) 0.6784(14) 0.054(3) Uani 1 1 d .
H11 H 0.3958 0.8174 0.6349 0.064 Uiso 1 1 calc R
C12 C 0.3854(5) 0.6803(9) 0.6081(12) 0.046(3) Uani 1 1 d .
H12 H 0.3636 0.6847 0.5165 0.056 Uiso 1 1 calc R
O1 O 0.3646(5) 0.4225(6) 0.7954(8) 0.057(3) Uani 1 1 d .
N1 N 0.3332(4) 0.1809(7) 0.5490(9) 0.039(2) Uani 1 1 d .
N2 N 0.3771(4) 0.5080(6) 0.5967(8) 0.034(2) Uani 1 1 d .
H2B H 0.3738 0.5081 0.5022 0.041 Uiso 1 1 calc R
Br1 Br 0.49487(6) 0.66192(13) 1.06384(15) 0.0650(4) Uani 1 1 d .
Hg1 Hg 0.35142(2) 0.02430(4) 0.64515(6) 0.0566(2) Uani 1 1 d .
I1 I 0.42908(4) 0.03706(7) 0.87066(9) 0.0575(3) Uani 1 1 d .
I2 I 0.27297(4) -0.07620(7) 0.49607(10) 0.0597(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'
O O 0.0106 0.0060 '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'
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'
I I -0.4742 1.8119 '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
C2 C1 C5 119.1(10)
C2 C1 H1 120.5
C5 C1 H1 120.5
C3 C2 C1 119.2(10)
C3 C2 H2 120.4
C1 C2 H2 120.4
N1 C3 C2 122.4(11)
N1 C3 H3 118.8
C2 C3 H3 118.8
N1 C4 C5 122.2(9)
N1 C4 H4 118.9
C5 C4 H4 118.9
C4 C5 C1 118.5(10)
C4 C5 C6 116.5(9)
C1 C5 C6 125.0(10)
O1 C6 N2 123.4(10)
O1 C6 C5 118.9(10)
N2 C6 C5 117.7(8)
C8 C7 N2 122.3(10)
C8 C7 C12 118.4(11)
N2 C7 C12 119.2(10)
C7 C8 C9 118.9(12)
C7 C8 H8 120.5
C9 C8 H8 120.5
C10 C9 C8 122.1(11)
C10 C9 Br1 119.6(10)
C8 C9 Br1 118.3(9)
C9 C10 C11 118.2(12)
C9 C10 H10 120.9
C11 C10 H10 120.9
C12 C11 C10 122.0(13)
C12 C11 H11 119.0
C10 C11 H11 119.0
C11 C12 C7 120.3(12)
C11 C12 H12 119.9
C7 C12 H12 119.9
C3 N1 C4 118.6(10)
C3 N1 Hg1 118.2(8)
C4 N1 Hg1 123.2(7)
C6 N2 C7 124.5(8)
C6 N2 H2B 117.7
C7 N2 H2B 117.7
N1 Hg1 I1 107.6(2)
N1 Hg1 I2 102.9(2)
I1 Hg1 I2 148.48(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.384(16)
C1 C5 1.391(14)
C1 H1 0.9300
C2 C3 1.371(17)
C2 H2 0.9300
C3 N1 1.340(14)
C3 H3 0.9300
C4 N1 1.349(14)
C4 C5 1.382(16)
C4 H4 0.9300
C5 C6 1.490(15)
C6 O1 1.231(11)
C6 N2 1.332(14)
C7 C8 1.381(15)
C7 N2 1.411(14)
C7 C12 1.423(15)
C8 C9 1.388(17)
C8 H8 0.9300
C9 C10 1.368(19)
C9 Br1 1.901(11)
C10 C11 1.376(19)
C10 H10 0.9300
C11 C12 1.338(19)
C11 H11 0.9300
C12 H12 0.9300
N1 Hg1 2.399(9)
N2 H2B 0.8600
Hg1 I1 2.6176(10)
Hg1 I2 2.6359(10)
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
C5 C1 C2 C3 -0.7(17)
C1 C2 C3 N1 -0.8(19)
N1 C4 C5 C1 0.8(16)
N1 C4 C5 C6 178.8(10)
C2 C1 C5 C4 0.7(16)
C2 C1 C5 C6 -177.1(10)
C4 C5 C6 O1 -30.3(15)
C1 C5 C6 O1 147.5(12)
C4 C5 C6 N2 149.5(10)
C1 C5 C6 N2 -32.7(16)
N2 C7 C8 C9 -178.5(9)
C12 C7 C8 C9 5.0(15)
C7 C8 C9 C10 -4.3(16)
C7 C8 C9 Br1 175.8(7)
C8 C9 C10 C11 1.7(18)
Br1 C9 C10 C11 -178.4(9)
C9 C10 C11 C12 0(2)
C10 C11 C12 C7 1(2)
C8 C7 C12 C11 -3.5(17)
N2 C7 C12 C11 180.0(11)
C2 C3 N1 C4 2.2(18)
C2 C3 N1 Hg1 -177.2(9)
C5 C4 N1 C3 -2.3(16)
C5 C4 N1 Hg1 177.1(8)
O1 C6 N2 C7 0.8(18)
C5 C6 N2 C7 -179.0(10)
C8 C7 N2 C6 38.8(16)
C12 C7 N2 C6 -144.8(11)
C3 N1 Hg1 I1 163.7(8)
C4 N1 Hg1 I1 -15.7(9)
C3 N1 Hg1 I2 -24.6(9)
C4 N1 Hg1 I2 156.0(8)
