A luminescent bis(pyridyl)-substituted benzimidazole platinum(II) complex exhibiting an intermolecular anagostic interaction
DeStefano, Matthew R.; Geiger, David K.; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617011573

data_2020849
_publ_section_title
;
 A luminescent bis(pyridyl)-substituted benzimidazole platinum(II) complex
 exhibiting an intermolecular anagostic interaction
;
_journal_coeditor_code           UK3137
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617011573
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Pt Cl2 (C20 H18 N4)]'
_chemical_formula_moiety         'C20 H18 Cl2 N4 Pt'
_chemical_formula_sum            'C20 H18 Cl2 N4 Pt'
_chemical_formula_weight         580.37
_chemical_name_systematic
Dichlorido{5,6-dimethyl-2-(pyridin-2-yl)-1-(pyridin-2-ylmethyl)-1<i>H</i>-benzimidazole-\k^2^<i>N</i>^2^,<i>N</i>^3^}platinum(II)
_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
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 100.376(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6134(14)
_cell_length_b                   15.7166(16)
_cell_length_c                   11.8754(17)
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_cell_measurement_temperature    200.(2)
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_cell_measurement_theta_min      2.3387
_cell_volume                     1948.5(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2006)
;
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;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
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;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200.(2)
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_diffrn_measured_fraction_theta_full 0.990
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_diffrn_measurement_device_type  'Bruker SMART X2S benchtop'
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
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_exptl_absorpt_correction_T_max  0.52
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
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_refine_diff_density_min         -0.890
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         4257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0239P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0691
_reflns_number_gt                3302
_reflns_number_total             4257
_reflns_threshold_expression     'I > 2\s(I)'
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