Crowded Bis-(M-salphen) [M = Pt(II), Zn(II)] Coordination Architectures: Luminescent Properties and Ion-Selective Responses
Wah-Leung Tong; Shek-Man Yiu; Michael C. W. Chan; Inorganic Chemistry 52 (2013) 7114–7124; doi:10.1021/ic400692x

data_4335219
_publ_section_title
;
 Crowded Bis-(M-salphen) [M = Pt(II), Zn(II)] Coordination Architectures:
 Luminescent Properties and Ion-Selective Responses
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7114
_journal_page_last               7124
_journal_paper_doi               10.1021/ic400692x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C34 H34 N2 O2 Pt'
_chemical_formula_sum            'C34 H34 N2 O2 Pt'
_chemical_formula_weight         697.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_date             2011-04-04
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
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_cell_angle_alpha                90.00
_cell_angle_beta                 98.492(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9140(2)
_cell_length_b                   16.1958(3)
_cell_length_c                   17.5542(4)
_cell_measurement_reflns_used    14054
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.4404
_cell_measurement_theta_min      3.7284
_cell_volume                     2787.69(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_details
;
  1 omega   26.00   70.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 44

  2 omega  -34.00   -9.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   99.0000   14.0000 25

  3 omega   -8.00   25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000 -150.0000 33

  4 omega  -23.00   33.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   87.0000 56

  5 omega -111.00  -48.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000  -30.0000 63

  6 omega  -84.00  -25.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000   90.0000 59

  7 omega -122.00  -25.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000 -150.0000 97

  8 omega  -17.00   69.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -37.0000 -150.0000 86

  9 omega   85.00  126.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   99.0000  -87.0000 41

 10 omega   77.00  125.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -150.0000 48

 11 omega   33.00   71.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -37.0000 -120.0000 38

 12 omega  -16.00   60.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -37.0000  -30.0000 76

 13 omega   45.00   72.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 27

 14 omega   37.00   64.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 27

 15 omega   85.00  112.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -87.0000 27

 16 omega   38.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 32

 17 omega   40.00   72.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 32

 18 omega   41.00   68.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  -87.0000 27

 19 omega   45.00  122.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -129.0000 77

 20 omega   42.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   60.0000 28

 21 omega   37.00   72.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 35

 22 omega   84.00  178.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000    0.0000  120.0000 94

 23 omega   40.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 31

 24 omega   40.00   74.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000    0.0000  120.0000 34

 25 omega   37.00   69.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 32

 26 omega   74.00  101.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  142.0000 27

 27 omega   51.00   78.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 27

 28 omega   41.00   83.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -90.0000 42

 29 omega   45.00   79.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   30.0000 34

 30 omega   84.00  111.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000  164.0000 27

 31 omega  122.00  178.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  150.0000 56

 32 omega   46.00   75.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  150.0000 29

 33 omega   40.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 30

 34 omega   39.00   64.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0880896000
_diffrn_orient_matrix_UB_12      0.0406533000
_diffrn_orient_matrix_UB_13      0.0549339000
_diffrn_orient_matrix_UB_21      -0.0999220000
_diffrn_orient_matrix_UB_22      0.0311402000
_diffrn_orient_matrix_UB_23      -0.0697606000
_diffrn_orient_matrix_UB_31      -0.0831723000
_diffrn_orient_matrix_UB_32      -0.0801108000
_diffrn_orient_matrix_UB_33      0.0007928000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16349
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.73
_diffrn_source                   'Enhance Ultra (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    9.676
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42132
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.763
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         4971
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+2.3779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                4672
_reflns_number_total             4971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400692x_si_002_3.cif
_cod_data_source_block           033011a_daiwah_Complex-8
_cod_database_code               4335219
_chemical_oxdiff_formula         'C11 H10 S O2'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13