Studies of the isomerization and photophysical properties of a novel 2,2':6',2''-terpyridine-based ligand and its complexes.
Li, Dongmei; Zhang, Qiong; Wang, Peng; Wu, Jieying; Kan, Yuhe; Tian, Yupeng; Zhou, Hongping; Yang, Jiaxiang; Tao, Xutang; Jiang, Minhua; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8170–8178; doi:10.1039/c1dt10752f

data_7016528
_publ_section_title
;
 Studies of the isomerization and photophysical properties of a novel
 2,2':6',2''-terpyridine-based ligand and its complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8170
_journal_page_last               8178
_journal_paper_doi               10.1039/c1dt10752f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C37 H28 Cd I2 N4 S'
_chemical_formula_weight         926.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_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                90.000(5)
_cell_angle_beta                 106.629(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   19.953(5)
_cell_length_b                   13.943(5)
_cell_length_c                   27.347(5)
_cell_measurement_temperature    298(2)
_cell_volume                     7290(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29331
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.381
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.6976
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.212
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1858
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1000P)^2^+143.1394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2230
_refine_ls_wR_factor_ref         0.2682
_reflns_number_gt                3641
_reflns_number_total             8087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10752f.txt
_cod_data_source_block           070430b_0m
_cod_depositor_comments
;

2018-03-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C74 H56 Cd2 Cl0 I4 N8 O0 S2'
_cod_original_formula_weight         1853.79
_cod_original_formula_units_Z            4
_cod_database_code               7016528