Platinum CCC-NHC benzimidazolyl pincer complexes: synthesis, characterization, photostability, and theoretical investigation of a blue-green emitter.
Huckaba, Aron J.; Cao, Bei; Hollis, T. Keith; Valle, Henry U.; Kelly, John T.; Hammer, Nathan I.; Oliver, Allen G.; Webster, Charles Edwin; Dalton transactions (Cambridge, England : 2003) 42 (2013) 8820–8826; doi:10.1039/c3dt50438g

data_7022973
_publ_section_title
;
 Platinum CCC-NHC benzimidazolyl pincer complexes: synthesis,
 characterization, photostability, and theoretical investigation of a
 blue-green emitter.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8820
_journal_page_last               8826
_journal_paper_doi               10.1039/c3dt50438g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C28 H33 Cl N4 Pt Si2'
_chemical_formula_sum            'C28 H33 Cl N4 Pt Si2'
_chemical_formula_weight         712.30
_chemical_name_systematic
;
?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                81.618(4)
_cell_angle_beta                 87.580(4)
_cell_angle_gamma                86.480(4)
_cell_formula_units_Z            2
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_cell_length_b                   13.294(5)
_cell_length_c                   13.442(5)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      52.99
_cell_measurement_theta_min      5.242
_cell_volume                     1373.8(9)
_computing_cell_refinement       'Bruker SAINT v8.18c'
_computing_data_collection       'Apex-II v2012-6'
_computing_data_reduction        'Bruker SAINT v8.18c'
_computing_molecular_graphics    'SHELXTL-XP (Bruker 2005)'
_computing_publication_material  'encifer (CCDC, 2012)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      99(2)
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.977
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15194
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.977
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_diffrn_reflns_theta_max         26.511
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_diffrn_source                   'Fine-Focus Sealed Tube'
_exptl_absorpt_coefficient_mu    5.317
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 2008'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       Plate
_exptl_crystal_F_000             704
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_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.127
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_refine_diff_density_max         1.191
_refine_diff_density_min         -0.798
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.7270P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5301
_reflns_number_total             5569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt50438g.txt
_cod_data_source_block           UMCBAH75A
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1373.7(9)
_cod_database_code               7022973
_shelx_estimated_absorpt_t_min   0.412
_shelx_estimated_absorpt_t_max   0.552
_shelxl_version_number           2012-9