Isoelectronic Pt(ii)‒ and Au(iii)‒N-heterocyclic carbene complexes: a structural and biological comparison
Rana, Bidyut Kumar; Mishra, Snehasis; Sarkar, Deblina; Mondal, Tapan Kumar; Seth, Saikat K.; Bertolasi, Valerio; Das Saha, Krishna; Bielawski, Christopher W.; Isab, Anvarhusein A.; Dinda, Joydev; New Journal of Chemistry 42 (2018) 10704–; doi:10.1039/C8NJ01562G

data_7057438
_publ_section_title
;
 Isoelectronic Pt(ii)-- and Au(iii)--N-heterocyclic carbene complexes: a
 structural and biological comparison
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10704
_journal_paper_doi               10.1039/C8NJ01562G
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C26 H22 Cl N6 Pt, F6 P1, 0.5(C2 H3 N1)'
_chemical_formula_sum            'C27 H23.5 Cl F6 N6.5 P Pt'
_chemical_formula_weight         814.53
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-09-03 deposited with the CCDC.
2018-05-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 126.6131(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.6422(2)
_cell_length_b                   9.3109(1)
_cell_length_c                   24.2935(2)
_cell_measurement_reflns_used    32352
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.05
_cell_measurement_theta_min      3.31
_cell_volume                     5745.02(10)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1977)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1977)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995), PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w 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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32352
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    5.103
_exptl_absorpt_correction_T_max  0.303
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'SORTAV (R.H. Blessing, Acta Crystallogr., 1995, A51, 33)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3160
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         8314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0454P)^2^+19.3577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                6685
_reflns_number_total             8314
_reflns_threshold_expression     I>2sigma(I
_cod_data_source_file            c8nj01562g2.cif
_cod_data_source_block           (3)ptbrl2pf6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7057438--7057439.cif.
;
_cod_original_cell_volume        5745.02(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C27 H23.50 Cl F6 N6.50 P Pt'
_cod_database_code               7057438