Non-conventional synthesis and photophysical studies of platinum(ii) complexes with methylene bridged 2,2'-dipyridylamine derivatives.
Bulatov, Evgeny; Haukka, Matti; Dalton transactions (Cambridge, England : 2003) 48 (2019) 3369–3379; doi:10.1039/c8dt03912g

data_7049087
_publ_section_title
;
 Non-conventional synthesis and photophysical studies of platinum(ii)
 complexes with methylene bridged 2,2'-dipyridylamine derivatives.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3369
_journal_page_last               3379
_journal_paper_doi               10.1039/c8dt03912g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C17 H14 I2 N4 O2 Pt'
_chemical_formula_sum            'C17 H14 I2 N4 O2 Pt'
_chemical_formula_weight         755.21
_chemical_name_systematic
2-nitrobenzyldi(2-pyridyl)aminediiodoplatinum(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2018-09-21 deposited with the CCDC.
2019-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                78.053(4)
_cell_angle_beta                 73.245(5)
_cell_angle_gamma                67.650(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2152(7)
_cell_length_b                   10.3480(4)
_cell_length_c                   10.5475(6)
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      76.4850
_cell_measurement_theta_min      4.3850
_cell_volume                     981.42(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -81.00   33.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   19.0000  150.0000 114

  2 omega  -49.00   12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   37.0000   30.0000 61

  3 omega  -50.00   30.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.6513   57.0000 -150.0000 80

  4 omega   45.00   83.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6513  -99.0000    0.0000 38

  5 omega   14.00   66.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6513  -99.0000  -90.0000 52

  6 omega   38.00   80.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       41.6513 -125.0000 -180.0000 42

  7 omega  112.00  150.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  150.0000 38

  8 omega  117.00  148.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  150.0000 31

  9 omega   29.00   69.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -150.0000 40

 10 omega   43.00  119.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -90.0000 76

 11 omega   49.00   93.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -180.0000 44

 12 omega   60.00  105.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  150.0000 45

 13 omega   99.00  170.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000    0.0000 71

 14 omega   58.00  103.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  120.0000 45

 15 omega   86.00  148.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -180.0000 62

 16 omega  110.00  175.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   30.0000 65

 17 omega   90.00  116.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   60.0000 26

 18 omega   84.00  115.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 31

 19 omega   47.00   98.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 51

 20 omega   30.00   80.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 50

 21 omega   76.00  116.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  120.0000 40

 22 omega   63.00   88.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  178.0000  150.0000 25

 23 omega   55.00   82.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000 -120.0000 27

 24 omega   63.00  105.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  150.0000 42

 25 omega   63.00   90.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  150.0000 27

 26 omega   62.00   87.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -90.0000 25

 27 omega   36.00   90.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 54

 28 omega  117.00  145.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -30.0000 28

 29 omega  108.00  144.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  111.0000 -120.0000 36

 30 omega   45.00  109.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 64

 31 omega   57.00   91.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 34

 32 omega   43.00   87.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -25.0000 -113.2111 44

 33 omega  124.00  175.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000    0.0000 51

 34 omega   50.00   77.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -90.0000 27

 35 omega   88.00  115.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -90.0000 27

 36 omega   41.00   87.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -30.0000 46

 37 omega   47.00   95.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 48

 38 omega   85.00  110.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000  -90.0000 25

 39 omega   82.00  109.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -111.0000   30.0000 27

 40 omega   91.00  120.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   28.5675 29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0455221000
_diffrn_orient_matrix_UB_12      0.0282336000
_diffrn_orient_matrix_UB_13      -0.1527337000
_diffrn_orient_matrix_UB_21      0.1534557000
_diffrn_orient_matrix_UB_22      -0.0175295000
_diffrn_orient_matrix_UB_23      0.0100771000
_diffrn_orient_matrix_UB_31      0.0497464000
_diffrn_orient_matrix_UB_32      -0.1585036000
_diffrn_orient_matrix_UB_33      -0.0110776000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10871
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.098
_diffrn_reflns_theta_min         4.404
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    38.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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    2.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.0592
_exptl_crystal_size_mid          0.0474
_exptl_crystal_size_min          0.0157
_refine_diff_density_max         1.327
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1014
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3518
_reflns_number_total             4124
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03912g2.cif
_cod_data_source_block           eb116_m
_cod_depositor_comments
'Adding full bibliography for 7049077--7049089.cif.'
_cod_database_code               7049087
_chemical_oxdiff_formula         C18H20N4O2PtI2
_chemical_oxdiff_usercomment     'Clear, yellow plate 0.05 0.05 0.01'
_shelx_estimated_absorpt_t_max   0.585
_shelx_estimated_absorpt_t_min   0.211
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14),
 C15(H15), C16(H16), C17(H17)
;
_shelx_res_checksum              87510
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'