Structural Studies and Photochromism of Mercury(II)-Iodo Complexes of (Arylazo)imidazoles
K. K. Sarker; B. G. Chand; K. Suwa; J. Cheng; T.-H. Lu; J. Otsuki; C. Sinha; Inorganic Chemistry 46 (2007) 670–680; doi:10.1021/ic061221u

data_4306925
_publ_section_title
;
Structural Studies and Photochromism of Mercury(II)-Iodo Complexes of
(Arylazo)imidazoles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              670
_journal_page_last               680
_journal_paper_doi               10.1021/ic061221u
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C17 H16 Hg I2 N4'
_chemical_formula_sum            'C17 H16 Hg I2 N4'
_chemical_formula_weight         730.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.002(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6496(13)
_cell_length_b                   14.3615(16)
_cell_length_c                   12.8105(14)
_cell_measurement_temperature    294(2)
_cell_volume                     2026.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1066
_diffrn_reflns_av_sigmaI/netI    0.2488
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    10.648
_exptl_absorpt_correction_T_max  0.587
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'North, A. C. T., Philips, D. C. & Mathews, F. S. (1968).'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    2.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.750
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1903
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0620
_reflns_number_gt                1454
_reflns_number_total             4921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061221usi20060703_095234.cif
_cod_data_source_block           crs222
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4306925