Syntheses, Structures, and Photoluminescence Properties of Metal(II) Halide Complexes with Pyridine-Containing Flexible Tripodal Ligands
Wu, Gang; Wang, Xiao-Feng; Okamura, Taka-aki; Sun, Wei-Yin; Ueyama, Norikazu; Inorganic Chemistry 45 (2006) 8523–8532; doi:10.1021/ic060493u

data_4332544
_publ_section_title
;
 Syntheses, Structures, and Photoluminescence Properties of Metal(II)
 Halide Complexes with Pyridine-Containing Flexible Tripodal Ligands
;
_journal_issue                   21
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8523
_journal_page_last               8532
_journal_paper_doi               10.1021/ic060493u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C24 H21 Br4 Hg2 N3 O3 '
_chemical_formula_sum            'C24 H21 Br4 Hg2 N3 O3'
_chemical_formula_weight         1120.26
_chemical_name_systematic
; 
[Hg2Br4(L4)]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Sat Jan  1 15:48:17 2005'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.7648(18)
_cell_length_b                   25.174(6)
_cell_length_c                   28.672(5)
_cell_measurement_reflns_used    23628
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      3.1
_cell_volume                     5605(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            49777
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    16.679
_exptl_absorpt_correction_T_max  0.082
_exptl_absorpt_correction_T_min  0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.789
_refine_diff_density_min         -3.262
_refine_diff_density_rms         0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0518P)^2^+94.1702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                4478
_reflns_number_total             6402
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic060493usup1.cif
_cod_data_source_block           6
_cod_original_cell_volume        5604(2)
_cod_database_code               4332544