Luminescent Pt(ii) complexes bearing dual isoquinolinyl pyrazolates: fundamentals and applications.
Ku, Hsiao-Yun; Tong, Bihai; Chi, Yun; Kao, Hao-Che; Yeh, Chia-Chi; Chang, Chih-Hao; Lee, Gene-Hsiang; Dalton transactions (Cambridge, England : 2003) 44 (2015) 8552–8563; doi:10.1039/c4dt03028a

data_7033426
_publ_section_title
;
 Luminescent Pt(ii) complexes bearing dual isoquinolinyl pyrazolates:
 fundamentals and applications.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8552
_journal_page_last               8563
_journal_paper_doi               10.1039/c4dt03028a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C50 H46 F6 N6 Pt'
_chemical_formula_weight         1040.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-09-30 deposited with the CCDC.
2014-12-16 downloaded from the CCDC.
;
_cell_angle_alpha                96.191(2)
_cell_angle_beta                 105.828(2)
_cell_angle_gamma                90.578(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8284(11)
_cell_length_b                   9.0348(11)
_cell_length_c                   14.3205(18)
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.27
_cell_volume                     1091.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13773
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    3.282
_exptl_absorpt_correction_T_max  0.8531
_exptl_absorpt_correction_T_min  0.6941
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0443P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                4968
_reflns_number_total             5007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03028a2.cif
_cod_data_source_block           ic16317
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033425--7033426.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7033426