Influence of ancillary ligands on the photophysical properties of cyclometalated organoplatinum(ii) complexes
Samandar Sangari, Mozhgan; Golbon Haghighi, Mohsen; Nabavizadeh, S. Masoud; Pfitzner, Arno; Rashidi, Mehdi; New Journal of Chemistry 42 (2018) 8661–; doi:10.1039/C7NJ04888B

data_1549207
_publ_section_title
;
 Influence of ancillary ligands on the photophysical properties of
 cyclometalated organoplatinum(ii) complexes
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8661
_journal_paper_doi               10.1039/C7NJ04888B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C33 H28 N P Pt'
_chemical_formula_weight         664.6
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2018-03-29 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                95.334(2)
_cell_angle_beta                 100.0756(18)
_cell_angle_gamma                99.549(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8827(3)
_cell_length_b                   11.0853(4)
_cell_length_c                   11.3916(2)
_cell_measurement_reflns_used    12126
_cell_measurement_temperature    122.99(10)
_cell_measurement_theta_max      32.12
_cell_measurement_theta_min      3.49
_cell_volume                     1323.75(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'Jana2006 Version 12/03/2018'
_computing_structure_refinement  'Jana2006 Version 12/03/2018'
_computing_structure_solution    'Superflip in Jana2006 Version 12/03/2018'
_diffrn_ambient_temperature      122.99
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9702
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14350
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.383
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.42b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_density_diffrn    1.6675
_exptl_crystal_description       irregular
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.079
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.34
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    112
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                5053
_reflns_number_total             5357
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7nj04888b2.cif
_cod_data_source_block           I_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549205--1549207.cif.
;
_cod_original_formula_sum        'C33 H28 N1 P1 Pt1'
_cod_database_code               1549207