A double rollover cycloplatinated(ii) skeleton: a versatile platform for tuning emission by chelating and non-chelating ancillary ligand systems.
Paziresh, Sareh; Babadi Aghakhanpour, Reza; Fuertes, Sara; Sicilia, Violeta; Niroomand Hosseini, Fatemeh; Nabavizadeh, S. Masoud; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5713–5724; doi:10.1039/c9dt00807a

data_7049412
_publ_section_title
;
 A double rollover cycloplatinated(ii) skeleton: a versatile platform for
 tuning emission by chelating and non-chelating ancillary ligand systems.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5713
_journal_page_last               5724
_journal_paper_doi               10.1039/c9dt00807a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C46 H36 N8 P2 Pt2'
_chemical_formula_sum            'C46 H36 N8 P2 Pt2'
_chemical_formula_weight         1152.95
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2018-06-04 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                110.033(2)
_cell_angle_beta                 90.129(2)
_cell_angle_gamma                110.867(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2323(14)
_cell_length_b                   9.5583(15)
_cell_length_c                   12.8452(19)
_cell_measurement_reflns_used    4068
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.43
_cell_measurement_theta_min      4.84
_cell_volume                     985.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'Bruker APEX CCD system'
_diffrn_measurement_method       'narrow \w frames'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11921
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.64
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    7.221
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.4498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.807
_refine_diff_density_min         -1.765
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0485P)^2^+32.9748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1622
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                4084
_reflns_number_total             4604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt00807a2.cif
_cod_data_source_block           shelxl_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 7049410--7049412.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7049412