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_4335218
_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         '2(C34 H34 N2 O2 Zn), 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H72 Cl4 N4 O4 Zn2'
_chemical_formula_weight         1305.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-03-23
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  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
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_cell_formula_units_Z            2
_cell_length_a                   12.1686(7)
_cell_length_b                   24.5323(9)
_cell_length_c                   11.6177(6)
_cell_measurement_reflns_used    9577
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.5592
_cell_measurement_theta_min      3.9914
_cell_volume                     3153.9(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   25.00   50.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  -60.0000 25

  2 omega  -20.00   20.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   37.0000  -60.0000 40

  3 omega   -3.00   40.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -105.0000  132.0000 43

  4 omega -112.00  -19.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000 -120.0000 93

  5 omega   41.00  121.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000   90.0000 80

  6 omega   89.00  114.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000   60.0000 25

  7 omega   31.00   57.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000   60.0000 26

  8 omega  -83.00    1.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   50.0000 -120.0000 84

  9 omega   44.00   70.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 26

 10 omega   37.00   62.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 25

 11 omega   39.00   69.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 30

 12 omega   43.00   81.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  120.0000 38

 13 omega   40.00   65.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 25

 14 omega   46.00   77.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -60.0000 31

 15 omega   41.00   68.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 27

 16 omega   37.00   62.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 25

 17 omega   37.00   62.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 25

 18 omega   40.00   65.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   30.0000 25

 19 omega   88.00  173.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000   30.0000 85

 20 omega   43.00  146.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -88.0000 -110.0000 103

 21 omega  125.00  178.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  120.0000 53

 22 omega   89.00  127.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -80.0000  -54.0000 38
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0364883000
_diffrn_orient_matrix_UB_12      -0.0605448000
_diffrn_orient_matrix_UB_13      0.0166124000
_diffrn_orient_matrix_UB_21      0.0300803000
_diffrn_orient_matrix_UB_22      0.0033105000
_diffrn_orient_matrix_UB_23      -0.1161374000
_diffrn_orient_matrix_UB_31      0.1310050000
_diffrn_orient_matrix_UB_32      0.0162807000
_diffrn_orient_matrix_UB_33      0.0865881000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12719
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.99
_diffrn_source                   'Enhance Ultra (Cu) x-ray Source'
_exptl_absorpt_coefficient_mu    2.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79781
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0366P)^2^+2.2140P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                5355
_reflns_number_total             5617
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400692x_si_002_2.cif
_cod_data_source_block           032211a_daiwah_Complex-7
_cod_database_code               4335218
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13