Synthesis and structural characterization of monomeric mercury(ii) selenolate complexes derived from 2-phenylbenzamide ligands.
Patel, Saket; Meenakshi, ?; Hodage, Ananda S.; Verma, Ajay; Agrawal, Shailendra; Yadav, Abhimanyu; Kumar, Sangit; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4030–4040; doi:10.1039/c5dt04356e

data_7038064
_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         'C20 H22 Hg N4 O6 Se2'
_chemical_formula_sum            'C20 H22 Hg N4 O6 Se2'
_chemical_formula_weight         772.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-11-10
_audit_creation_method
;
Olex2 1.2-dev
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r3563)
;
_audit_update_record
;
2016-01-13 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.352(3)
_cell_angle_beta                 98.708(3)
_cell_angle_gamma                99.288(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9938(5)
_cell_length_b                   10.4786(6)
_cell_length_c                   13.1186(7)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      1.606
_cell_volume                     1179.35(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_number            5605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         1.606
_exptl_absorpt_coefficient_mu    9.656
_exptl_absorpt_correction_T_max  0.213
_exptl_absorpt_correction_T_min  0.167
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_description       needle
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0384
_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/[\s^2^(Fo^2^)+(0.0291P)^2^+1.9195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3709
_reflns_number_total             5605
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04356e2.cif
_cod_data_source_block           shelx_arun191015
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038063--7038068.cif.
;
_cod_original_cell_volume        1179.35(11)
_cod_database_code               7038064
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C1A, C2A, C3AB, N3A, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N3B, C1B, C2B, C3AA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17, C1, O9, N4, C20, C21, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(N3B)=Sof(H3B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=
 Sof(C3AA)=Sof(H3AD)=Sof(H3AE)=Sof(H3AF)=1-FVAR(1)
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3AB)=Sof(H3AA)=
 Sof(H3AB)=Sof(H3AC)=Sof(N3A)=Sof(H3A)=FVAR(1)
4.a Riding coordinates:
 N3B(H3B)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C1A(H1AA,H1AB), C1B(H1BA,H1BB), C2A(H2AA,
 H2AB), C2B(H2BA,H2BB)
4.c Aromatic/amide H refined with riding coordinates:
 N4(H4), N3A(H3A)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C3AB(H3AA,H3AB,H3AC), C3AA(H3AD,H3AE,H3AF)
;
_shelx_res_checksum              34388
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'