Structural and Luminescent Properties of Homoleptic Silver(I), Gold(I), and Palladium(II) Complexes with <i>n</i>NHC-<i>tz</i>NHC Heteroditopic Carbene Ligands.
Monticelli, Marco; Baron, Marco; Tubaro, Cristina; Bellemin-Laponnaz, Stéphane; Graiff, Claudia; Bottaro, Gregorio; Armelao, Lidia; Orian, Laura; ACS omega 4 (2019) 4192–4205; doi:10.1021/acsomega.8b03668

data_4515118
_publ_section_title
;
 Structural and Luminescent Properties of Homoleptic Silver(I), Gold(I),
 and Palladium(II) Complexes with <i>n</i>NHC-<i>tz</i>NHC Heteroditopic
 Carbene Ligands.
;
_journal_issue                   2
_journal_name_full               'ACS omega'
_journal_page_first              4192
_journal_page_last               4205
_journal_paper_doi               10.1021/acsomega.8b03668
_journal_volume                  4
_journal_year                    2019
_chemical_formula_sum            'C36 H44 F12 N12 P2 Pd'
_chemical_formula_weight         1041.17
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.907(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.917(3)
_cell_length_b                   12.117(3)
_cell_length_c                   15.264(4)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     2183.1(10)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_molecular_graphics    'Mercury CSD 3.5'
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'PARST M. Nardelli, J.Appl.Crystallogr.1995,28,659'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23253
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.725
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker APEX II SADABS, 2008'
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
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_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0976P)^2^+4.3005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2915
_reflns_number_total             3843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b03668_si_002.cif
_cod_data_source_block           comp7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2183.0(10)
_cod_database_code               4515118
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41120
_shelx_hkl_checksum              '69129 END'