Pincer-CNC mononuclear, dinuclear and heterodinuclear Au(iii) and Pt(ii) complexes supported by mono- and poly-N-heterocyclic carbenes: synthesis and photophysical properties.
Gonell, S.; Poyatos, M.; Peris, E.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 5549–5556; doi:10.1039/c6dt00198j

data_7038403
_publ_section_title
;
 Pincer-CNC mononuclear, dinuclear and heterodinuclear Au(iii) and Pt(ii)
 complexes supported by mono- and poly-N-heterocyclic carbenes: synthesis
 and photophysical properties.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5549
_journal_page_last               5556
_journal_paper_doi               10.1039/c6dt00198j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C64 H56 N6 Pt2, 2(C H2 Cl2)'
_chemical_formula_sum            'C66 H60 Cl4 N6 Pt2'
_chemical_formula_weight         1469.18
_chemical_name_systematic        BisPt
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-11 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.100(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3864(6)
_cell_length_b                   10.9440(3)
_cell_length_c                   15.1682(5)
_cell_measurement_reflns_used    28273
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.732
_cell_measurement_theta_min      0.684
_cell_volume                     2847.52(17)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28273
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.86
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies 
Version 1.171.37.31 (release 14-01.2014
CrysAlis171 .NET)
(complied Jan 14 2014, 18.38.05)
Numericla absortion correction based on gaussian integration over
a multifaceted crystal model
Empirical absortion correction using spherical harmonics,
implemented in SCALE4ABSPACK scaling
algorithm
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.2267
_exptl_crystal_size_mid          0.2096
_exptl_crystal_size_min          0.1698
_refine_diff_density_max         1.480
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         5587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0346
_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^)+(0.0180P)^2^+20.2421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0837
_reflns_number_gt                5157
_reflns_number_total             5587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00198j2.cif
_cod_data_source_block           str1660
_cod_depositor_comments          'Adding full bibliography for 7038403.cif.'
_cod_original_cell_volume        2847.51(15)
_cod_database_code               7038403
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C38(H38), C17(H17), C4(H4), C7(H7), C23(H23), C25(H25),
 C5(H5), C16(H16), C6(H6), C15(H15), C14(H14)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'