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_1549206
_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            'C28 H26 N P Pt'
_chemical_formula_weight         602.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2018-03-29 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.492(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8604(3)
_cell_length_b                   9.7288(3)
_cell_length_c                   21.8042(6)
_cell_measurement_reflns_used    13292
_cell_measurement_temperature    296.17(10)
_cell_measurement_theta_max      66.75
_cell_measurement_theta_min      4.05
_cell_volume                     2301.62(11)
_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      296.17
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1773
_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, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20515
_diffrn_reflns_theta_full        66.78
_diffrn_reflns_theta_max         66.78
_diffrn_reflns_theta_min         4.06
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.163
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_correction_T_min  0.559
_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 yellow'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.088
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.043
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.23
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    104
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.0031
_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          0.0399
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                3631
_reflns_number_total             4034
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c7nj04888b2.cif
_cod_data_source_block           I_CCDC1
_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_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C28 H26 N1 P1 Pt1'
_cod_database_code               1549206