Tunable Luminescence and Application in Dye-Sensitized Solar Cells of Zn(II)/Hg(II) Complexes: Methyl Substitution-Induced Supramolecular Structures Based on (E)-N-(6-Methoxypyridin-2-ylmethylene)arylamine Derivatives.
Dong, Yu-Wei; Fan, Rui-Qing; Wang, Ping; Wei, Li-Guo; Wang, Xin-Ming; Gao, Song; Zhang, Hui-Jie; Yang, Yu-Lin; Wang, Yu-Lei; Inorganic chemistry 54 (2015) 7742–7752; doi:10.1021/acs.inorgchem.5b00661

data_4344012
_publ_section_title
;
 Tunable Luminescence and Application in Dye-Sensitized Solar Cells of
 Zn(II)/Hg(II) Complexes: Methyl Substitution-Induced Supramolecular
 Structures Based on (E)-N-(6-Methoxypyridin-2-ylmethylene)arylamine
 Derivatives.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7742
_journal_page_last               7752
_journal_paper_doi               10.1021/acs.inorgchem.5b00661
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C13 H12 Cl2 Hg N2 O'
_chemical_formula_weight         483.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 93.363(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.3658(9)
_cell_length_b                   8.3249(3)
_cell_length_c                   17.2301(5)
_cell_measurement_reflns_used    3331
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.51
_cell_volume                     2916.22(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart APEX 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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5234
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    10.914
_exptl_absorpt_correction_T_max  0.2347
_exptl_absorpt_correction_T_min  0.2143
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.857
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       0.00063(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                2437
_reflns_number_total             3331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00661_si_002.cif
_cod_data_source_block           Hg1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4344011--4344017.cif.
;
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4344012