A platinum(ii) complex bearing deprotonated 2-(diphenylphosphino)benzoic acid for superior phosphorescence of monomers.
Zhang, Bin; Zhang, Lina; Liu, Chunmei; Zhu, Yanyan; Tang, Mingsheng; Du, Chenxia; Song, Maoping; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7704–7707; doi:10.1039/c4dt00417e

data_7031249
_publ_section_title
;
 A platinum(ii) complex bearing deprotonated 2-(diphenylphosphino)benzoic
 acid for superior phosphorescence of monomers.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7704
_journal_page_last               7707
_journal_paper_doi               10.1039/c4dt00417e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C41 H30 Ir N2 O2 P, C H2 Cl2'
_chemical_formula_sum            'C42 H32 Cl2 Ir N2 O2 P'
_chemical_formula_weight         890.77
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-10-30
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.5063(4)
_cell_length_b                   18.2430(5)
_cell_length_c                   30.9506(15)
_cell_measurement_reflns_used    5791
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.2128
_cell_measurement_theta_min      2.9749
_cell_volume                     7626.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_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
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -36.00    7.00   1.0000   12.2800
omega____ theta____ kappa____ phi______ frames
    -      -17.2104   77.0000  -90.0000 43

  2 omega   37.00   72.00   1.0000   12.2800
omega____ theta____ kappa____ phi______ frames
    -       19.9448   77.0000 -150.0000 35

  3 omega   -4.00   72.00   1.0000   12.2800
omega____ theta____ kappa____ phi______ frames
    -       19.9448   77.0000   90.0000 76
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0470947000
_diffrn_orient_matrix_UB_12      -0.0077876000
_diffrn_orient_matrix_UB_13      -0.0089885000
_diffrn_orient_matrix_UB_21      0.0230141000
_diffrn_orient_matrix_UB_22      0.0114290000
_diffrn_orient_matrix_UB_23      0.0195171000
_diffrn_orient_matrix_UB_31      -0.0029381000
_diffrn_orient_matrix_UB_32      -0.0363221000
_diffrn_orient_matrix_UB_33      0.0080139000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20678
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           n/a
_diffrn_source_voltage           n/a
_exptl_absorpt_coefficient_mu    3.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0440P)^2^+25.1773P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                5661
_reflns_number_total             7796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00417e2.cif
_cod_data_source_block           bzirpcoo
_cod_database_code               7031249
_chemical_oxdiff_formula         'C12 O2 N4 Zn2 H24'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32