New phosphorescent platinum(ii) complexes with tetradentate C*N^N*C ligands: liquid crystallinity and polarized emission.
Zhang, Shilin; Luo, Kaijun; Geng, Hao; Ni, Hailiang; Wang, Haifeng; Li, Quan; Dalton transactions (Cambridge, England : 2003) 46 (2017) 899–906; doi:10.1039/c6dt04502b

data_7041532
_publ_section_title
;
 New phosphorescent platinum(ii) complexes with tetradentate C*N^N*C
 ligands: liquid crystallinity and polarized emission.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              899
_journal_page_last               906
_journal_paper_doi               10.1039/c6dt04502b
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C46 H62 N2 O4 Pt'
_chemical_formula_sum            'C46 H62 N2 O4 Pt'
_chemical_formula_weight         902.06
_chemical_name_common            (C12OphObpy)Pt
_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     direct
_audit_creation_date             2016-10-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_audit_update_record
;
2016-12-15 deposited with the CCDC.
2016-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                84.786(3)
_cell_angle_beta                 86.532(3)
_cell_angle_gamma                70.962(3)
_cell_formula_units_Z            2
_cell_length_a                   8.0093(2)
_cell_length_b                   9.9381(4)
_cell_length_c                   27.1665(9)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    293.1(2)
_cell_measurement_theta_max      27.8060
_cell_measurement_theta_min      3.7640
_cell_volume                     2034.55(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -55.00   71.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -       26.6744  -38.0000  -60.0000 126

  2 omega   54.00  113.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -       26.6744  155.0000   23.0000 59

  3 omega  -57.00  114.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -       26.6744   19.0000  120.0000 171

  4 omega -123.00  -55.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      -27.6119  178.0000    0.0000 68

  5 omega  -20.00   27.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      -27.6119  -99.0000  -30.0000 47

  6 omega -104.00   10.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      -27.6119  -57.0000  150.0000 114

  7 omega  -20.00   27.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      -27.6119  -99.0000  -90.0000 47

  8 omega  -11.00  103.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -       26.6744   57.0000  -60.0000 114

  9 omega  -49.00   65.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -       26.6744  -57.0000  120.0000 114

 10 omega  -71.00  -18.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      -27.6119   77.0000   30.0000 53

 11 omega  -20.00   27.00   1.0000    3.1800
omega____ theta____ kappa____ phi______ frames
    -      -27.6119  -99.0000   60.0000 47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0160952000
_diffrn_orient_matrix_UB_12      0.0003102000
_diffrn_orient_matrix_UB_13      0.0259593000
_diffrn_orient_matrix_UB_21      0.0308533000
_diffrn_orient_matrix_UB_22      -0.0757138000
_diffrn_orient_matrix_UB_23      0.0021085000
_diffrn_orient_matrix_UB_31      0.0870353000
_diffrn_orient_matrix_UB_32      0.0005896000
_diffrn_orient_matrix_UB_33      0.0031278000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25032
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.351
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.726
_refine_diff_density_min         -1.962
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0351P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6830
_reflns_number_total             7441
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04502b2.cif
_cod_data_source_block           cs-a-pt-c12-mo
_cod_depositor_comments          'Adding full bibliography for 7041532.cif.'
_cod_original_cell_volume        2034.55(13)
_cod_database_code               7041532
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00U(H00F,H00G), C00V(H00H,H00I), C00W(H00K,H00N), C00X(H00T,
 H00U), C00Z(H00V,H00W), C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F),
 C013(H01G,H01H), C014(H01I,H01J), C015(H01K,H01L), C016(H01M,H01N), C017(H01O,
 H01P), C018(H01Q,H01R), C019(H01S,H01T), C01A(H01U,H01V), C01B(H01W,H01X),
 C01C(H01Y,H), C01D(H01Z,HA), C01E(H01,HB), C01F(H0AA,HC)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00J(H00J), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00Y(H00Y)
2.c Idealised Me refined as rotating group:
 C01G(H1AA,HD,HE), C01H(H2AA,HF,HG)
;
_shelx_res_checksum              23228
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-09-30
_olex2_submission_special_instructions 'No special instructions were received'