Synthesis and characterization of new Pd(ii) and Pt(ii) complexes with 3-substituted 1-(2-pyridyl)imidazo[1,5-a]pyridine ligands.
Pischedda, Sara; Stoccoro, Sergio; Zucca, Antonio; Sciortino, Giuseppe; Ortu, Fabrizio; Clarkson, Guy J.; Dalton transactions (Cambridge, England : 2003) 50 (2021) 4859–4873; doi:10.1039/d1dt00546d

data_7706892
_publ_section_title
;
 Synthesis and characterization of new Pd(ii) and Pt(ii) complexes with
 3-substituted 1-(2-pyridyl)imidazo[1,5-a]pyridine ligands.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4859
_journal_page_last               4873
_journal_paper_doi               10.1039/d1dt00546d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H13 Cl2 N3 Pt'
_chemical_formula_sum            'C18 H13 Cl2 N3 Pt'
_chemical_formula_weight         537.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-01-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-06 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1359(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.48068(13)
_cell_length_b                   18.9967(3)
_cell_length_c                   11.6695(2)
_cell_measurement_reflns_used    11511
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.4920
_cell_measurement_theta_min      2.7910
_cell_volume                     1614.94(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.2833
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details
'#__ type_ start__ end____ width___ exp.time_ 1 omega -19.00 89.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 13.2579 77.0000 120.0000 108 #__ type_ start__ end____ width___ exp.time_ 2 omega -19.00 89.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 13.2579 77.0000 -120.0000 108 #__ type_ start__ end____ width___ exp.time_ 3 omega -47.00 62.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - -14.1954 77.0000 -30.0000 109 #__ type_ start__ end____ width___ exp.time_ 4 omega -11.00 47.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 13.2579 38.0000 30.0000 58 #__ type_ start__ end____ width___ exp.time_ 5 omega 32.00 100.00 1.0000 12.5000 omega____ theta____ kappa____ phi______ frames - 13.2579 -178.0000 -90.0000 68'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0027349000
_diffrn_orient_matrix_UB_12      -0.0276961000
_diffrn_orient_matrix_UB_13      -0.0411246000
_diffrn_orient_matrix_UB_21      -0.0236194000
_diffrn_orient_matrix_UB_22      0.0244689000
_diffrn_orient_matrix_UB_23      -0.0469262000
_diffrn_orient_matrix_UB_31      0.0944140000
_diffrn_orient_matrix_UB_32      0.0053200000
_diffrn_orient_matrix_UB_33      0.0017029000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21290
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.687
_diffrn_reflns_theta_min         2.995
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.005
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0227
_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^)+(0.0175P)^2^+0.3442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3974
_reflns_number_total             4607
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00546d2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7706891--7706895.cif.'
_cod_database_code               7706892
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C20 H20 N2 Cl2 Pt'
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.02
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18),
 C17(H17), C16(H16), C15(H15), C14(H14)
;
_shelx_res_checksum              19895
_shelx_hkl_checksum              56454
_olex2_submission_special_instructions 'No special instructions were received'