[<i>N</i>,<i>N</i>'-Bis(2,3,4-trimethoxybenzylidene)ethane-1,2-diamine-κ^2^<i>N</i>,<i>N</i>']dibromidomercury(II)
Khalaji, Aliakbar Dehno; Dušek, Michal; Fejfarová, Karla; Acta Crystallographica Section E 68 (2012) m1044–; doi:10.1107/S1600536812030577

data_2236009
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(2,3,4-trimethoxybenzylidene)ethane-1,2-diamine-\k^2^<i>N</i>,<i>N</i>']dibromidomercury(II)
;
_journal_coeditor_code           WM2653
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1044
_journal_paper_doi               10.1107/S1600536812030577
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Br2 (C22 H28 N2 O6)]'
_chemical_formula_moiety         'C22 H28 Br2 Hg N2 O6'
_chemical_formula_sum            'C22 H28 Br2 Hg N2 O6'
_chemical_formula_weight         776.85
_chemical_name_systematic
;
[<i>N</i>,<i>N</i>'-Bis(2,3,4-trimethoxybenzylidene)ethane-1,2-
diamine-\k^2^<i>N</i>,<i>N</i>']dibromidomercury(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.487(2)
_cell_angle_beta                 93.163(2)
_cell_angle_gamma                96.912(2)
_cell_formula_units_Z            2
_cell_length_a                   7.78470(10)
_cell_length_b                   7.7944(2)
_cell_length_c                   21.1957(8)
_cell_measurement_reflns_used    8498
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.86
_cell_volume                     1271.84(6)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'JANA2006 (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type
;
Agilent Xcalibur diffractometer with an Atlas (Gemini ultra Cu) detector
;
_diffrn_measurement_method
'Rotation method data acquisition using \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16635
_diffrn_reflns_reduction_process
;
Integration of the CCD images was done by program CrysAlis PRO
(Agilent, 2011). The same program was used for indexing of the
crystal shape and absorption correction.
;
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    9.252
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.268
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.0279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.46
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.76
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    112
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.0071
_refine_ls_shift/su_mean         0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                4391
_reflns_number_total             5193
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            wm2653.cif
_cod_data_source_block           I
_cod_database_code               2236009
_cod_database_fobs_code          2236009