A family of readily synthesised phosphorescent platinum(ii) complexes based on tridentate N^N^O-coordinating Schiff-base ligands.
Puttock, Emma V.; Fradgley, Jack D.; Yufit, Dmitry S.; Williams, J. A. Gareth; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15012–15028; doi:10.1039/c9dt03156a

data_7701001
_publ_section_title
;
 A family of readily synthesised phosphorescent platinum(ii) complexes
 based on tridentate N^N^O-coordinating Schiff-base ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15012
_journal_page_last               15028
_journal_paper_doi               10.1039/c9dt03156a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C16 H11 Cl N2 O Pt, C H2 Cl2'
_chemical_formula_sum            'C17 H13 Cl3 N2 O Pt'
_chemical_formula_weight         562.73
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-31
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2014.10.30 svn.r3070 for OlexSys, GUI svn.r4932)
;
_audit_update_record
;
2019-07-25 deposited with the CCDC.    2019-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                75.787(7)
_cell_angle_beta                 72.823(7)
_cell_angle_gamma                74.302(8)
_cell_formula_units_Z            2
_cell_length_a                   7.8778(6)
_cell_length_b                   8.8726(8)
_cell_length_c                   13.2483(10)
_cell_measurement_reflns_used    3789
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.5420
_cell_measurement_theta_min      2.4150
_cell_volume                     837.79(13)
_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
;
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)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega  -96.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -77.0000   60.0000 100

  2 omega  -56.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867   77.0000  150.0000 100

  3 omega  -56.00   44.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867   77.0000   60.0000 100

  4 omega  -96.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -77.0000  -60.0000 100

  5 omega  -96.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -77.0000 -150.0000 100

  6 omega    7.00   96.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679   57.0000 -180.0000 89

  7 omega   23.00   73.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -107.0000  -71.3823 50

  8 omega  -45.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679  -38.0000  -60.0000 96

  9 omega    8.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679   57.0000   30.0000 76

 10 omega  -42.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679  -57.0000  150.0000 89

 11 omega  -21.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679  -19.0000 -180.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       \w-scan
_diffrn_orient_matrix_UB_11      -0.0489946000
_diffrn_orient_matrix_UB_12      0.0790334000
_diffrn_orient_matrix_UB_13      -0.0127457000
_diffrn_orient_matrix_UB_21      0.0714506000
_diffrn_orient_matrix_UB_22      0.0296708000
_diffrn_orient_matrix_UB_23      0.0052297000
_diffrn_orient_matrix_UB_31      0.0424425000
_diffrn_orient_matrix_UB_32      0.0002505000
_diffrn_orient_matrix_UB_33      -0.0552786000
_diffrn_radiation_collimation    monochromator
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17866
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.42
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'sealed tube'
_exptl_absorpt_coefficient_mu    8.859
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62717
_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.
;
_exptl_crystal_colour            'dull brownish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                3572
_reflns_number_total             4252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt03156a2.cif
_cod_data_source_block           PtL1Cl_14srv227
_cod_depositor_comments
'Adding full bibliography for 7701001--7701009.cif.'
_cod_original_cell_volume        837.79(12)
_cod_database_code               7701001
_chemical_oxdiff_formula         'C16 H11 Cl1 N2 O1 Pt1'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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:
 C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'