#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:16:13 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177858 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/80/7038066.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_7038066
loop_
_publ_author_name
'Patel, Saket'
'Meenakshi, ?'
'Hodage, Ananda S.'
'Verma, Ajay'
'Agrawal, Shailendra'
'Yadav, Abhimanyu'
'Kumar, Sangit'
_publ_section_title
;
 Synthesis and structural characterization of monomeric mercury(ii)
 selenolate complexes derived from 2-phenylbenzamide ligands.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4030
_journal_page_last               4040
_journal_paper_doi               10.1039/c5dt04356e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C26  H36  Hg1    N2  O2  Se2'
_chemical_formula_sum            'C26 H36 Hg N2 O2 Se2'
_chemical_formula_weight         767.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-03-04T23:09:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-01-13 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.456(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5402(6)
_cell_length_b                   13.4630(8)
_cell_length_c                   14.1093(12)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.721
_cell_measurement_theta_min      2.739
_cell_measurement_wavelength     0.71073
_cell_volume                     1412.83(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_laue_measured_fraction_full 1
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12457
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.721
_diffrn_reflns_theta_min         2.739
_exptl_absorpt_coefficient_mu    8.047
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.803
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       char
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0209P)²+0.0969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0521
_reflns_number_gt                2074
_reflns_number_total             2695
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04356e2.cif
_cod_data_source_block           Saket_02
_cod_depositor_comments
'Adding full bibliography for 7038063--7038068.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7038066
loop_
_symmetry_equiv_pos_as_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_calc_flag
Hg1 Hg 0 0.5 0.5 0.03856(8) Uani 1 d
Se1 Se 0.15944(6) 0.37476(3) 0.60522(3) 0.05114(13) Uani 1 d
O1 O 0.1121(3) 0.64904(17) 0.6416(2) 0.0450(7) Uani 1 d
N1 N 0.4110(4) 0.6259(2) 0.6831(2) 0.0326(7) Uani 1 d
C6 C 0.2020(5) 0.5258(3) 0.7572(3) 0.0359(9) Uani 1 d
C7 C 0.2398(5) 0.6047(2) 0.6878(3) 0.0324(9) Uani 1 d
C1 C 0.1525(5) 0.4282(3) 0.7307(3) 0.0352(9) Uani 1 d
C11 C 0.4576(5) 0.7139(2) 0.6297(3) 0.0441(11) Uani 1 d
H11 H 0.5919 0.7165 0.6388 0.053 Uiso 1 calc
C8 C 0.5613(5) 0.5630(3) 0.7292(3) 0.0397(10) Uani 1 d
H8 H 0.5068 0.5032 0.7552 0.048 Uiso 1 calc
C5 C 0.2062(6) 0.5540(3) 0.8520(3) 0.0521(12) Uani 1 d
H5 H 0.2375 0.6204 0.8704 0.063 Uiso 1 calc
C10 C 0.6738(6) 0.5258(3) 0.6570(4) 0.0640(14) Uani 1 d
H10A H 0.5947 0.5 0.6003 0.096 Uiso 1 calc
H10B H 0.7537 0.4728 0.6861 0.096 Uiso 1 calc
H10C H 0.7459 0.5806 0.638 0.096 Uiso 1 calc
C2 C 0.1077(5) 0.3629(3) 0.7995(3) 0.0496(11) Uani 1 d
H2 H 0.0696 0.2973 0.7816 0.06 Uiso 1 calc
C13 C 0.3973(6) 0.8094(3) 0.6722(4) 0.0689(16) Uani 1 d
H13A H 0.2657 0.8111 0.6636 0.103 Uiso 1 calc
H13B H 0.4407 0.8665 0.6396 0.103 Uiso 1 calc
H13C H 0.4465 0.8122 0.7409 0.103 Uiso 1 calc
C12 C 0.3927(7) 0.7071(3) 0.5221(3) 0.0689(14) Uani 1 d
H12A H 0.4306 0.6435 0.4981 0.103 Uiso 1 calc
H12B H 0.4444 0.7617 0.4897 0.103 Uiso 1 calc
H12C H 0.2612 0.7117 0.5091 0.103 Uiso 1 calc
C4 C 0.1662(6) 0.4882(4) 0.9201(4) 0.0670(14) Uani 1 d
H4 H 0.1719 0.5089 0.9849 0.08 Uiso 1 calc
C3 C 0.1184(6) 0.3933(4) 0.8941(4) 0.0650(14) Uani 1 d
H3 H 0.0922 0.3476 0.9412 0.078 Uiso 1 calc
C9 C 0.6741(6) 0.6143(4) 0.8134(3) 0.0710(15) Uani 1 d
H9A H 0.7276 0.6744 0.791 0.107 Uiso 1 calc
H9B H 0.7697 0.5694 0.843 0.107 Uiso 1 calc
H9C H 0.598 0.6323 0.8608 0.107 Uiso 1 calc
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
Se1 Hg1 Se1 179.999(13) 3_566
C1 Se1 Hg1 102.58(10) .
C7 N1 C11 120.7(3) .
C7 N1 C8 122.3(3) .
C11 N1 C8 117.1(3) .
C5 C6 C1 118.6(4) .
C5 C6 C7 117.3(3) .
C1 C6 C7 124.0(4) .
O1 C7 N1 123.5(3) .
O1 C7 C6 118.3(3) .
N1 C7 C6 118.2(3) .
C2 C1 C6 119.4(4) .
C2 C1 Se1 117.0(3) .
C6 C1 Se1 123.5(3) .
N1 C11 C13 111.4(4) .
N1 C11 C12 113.4(3) .
C13 C11 C12 112.2(4) .
N1 C11 H11 106.4 .
C13 C11 H11 106.4 .
C12 C11 H11 106.4 .
N1 C8 C9 112.1(3) .
N1 C8 C10 111.6(4) .
C9 C8 C10 112.0(4) .
N1 C8 H8 106.9 .
C9 C8 H8 106.9 .
C10 C8 H8 106.9 .
C4 C5 C6 121.6(4) .
C4 C5 H5 119.2 .
C6 C5 H5 119.2 .
C8 C10 H10A 109.5 .
C8 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C8 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
C3 C2 C1 120.2(4) .
C3 C2 H2 119.9 .
C1 C2 H2 119.9 .
C11 C13 H13A 109.5 .
C11 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C11 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C11 C12 H12A 109.5 .
C11 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
C11 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
C3 C4 C5 119.6(5) .
C3 C4 H4 120.2 .
C5 C4 H4 120.2 .
C4 C3 C2 120.5(5) .
C4 C3 H3 119.7 .
C2 C3 H3 119.7 .
C8 C9 H9A 109.5 .
C8 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C8 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Se1 2.4301(4) 3_566
Hg1 Se1 2.4301(4) .
Se1 C1 1.919(4) .
O1 C7 1.225(4) .
N1 C7 1.334(4) .
N1 C11 1.477(4) .
N1 C8 1.478(4) .
C6 C5 1.385(6) .
C6 C1 1.401(5) .
C6 C7 1.504(5) .
C1 C2 1.392(5) .
C11 C13 1.519(5) .
C11 C12 1.520(6) .
C11 H11 1 .
C8 C9 1.510(5) .
C8 C10 1.513(6) .
C8 H8 1 .
C5 C4 1.377(6) .
C5 H5 0.95 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C2 C3 1.386(6) .
C2 H2 0.95 .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C4 C3 1.361(6) .
C4 H4 0.95 .
C3 H3 0.95 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
