Near-Infrared Luminescent PMMA-Supported Metallopolymers Based on Zn-Nd Schiff-Base Complexes.
Zhang, Zhao; Feng, Weixu; Su, Peiyang; Lü, Xingqiang; Song, Jirong; Fan, Daidi; Wong, Wai-Kwok; Jones, Richard A.; Su, Chengyong; Inorganic chemistry 53 (2014) 5950–5960; doi:10.1021/ic500132n

data_4338538
_publ_section_title
;
 Near-Infrared Luminescent PMMA-Supported Metallopolymers Based on Zn-Nd
 Schiff-Base Complexes.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5950
_journal_page_last               5960
_journal_paper_doi               10.1021/ic500132n
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C40 H41 N6 Nd O15 Zn'
_chemical_formula_weight         1055.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 112.938(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.009(3)
_cell_length_b                   15.962(3)
_cell_length_c                   13.365(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2359.3(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       '\w 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  0.0727
_diffrn_reflns_av_sigmaI/netI    0.1576
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12124
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.666
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.214
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     1068
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0954P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2294
_reflns_number_gt                4579
_reflns_number_total             7900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500132n_si_002.cif
_cod_data_source_block           2.H2O.MeOH_(CCDC_971343)
_cod_depositor_comments
'Adding full bibliography for 4338538--4338539.cif.'
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               4338538