Synthesis, Structural, and Photophysical Studies of Phenylquinoline and Phenylquinolinyl Alkynyl Based Pt(II) Complexes
Lalinde, Elena; Moreno, M. Teresa; Ruiz, Santiago; Sánchez, Sergio; Organometallics 33 (2014) 3078–; doi:10.1021/om500336v

data_4083516
_publ_section_title
;
 Synthesis, Structural, and Photophysical Studies of Phenylquinoline and
 Phenylquinolinyl Alkynyl Based Pt(II) Complexes
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3078
_journal_paper_doi               10.1021/om500336v
_journal_volume                  33
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C48 H34 N2 Pt2, 3(C1 H2 Cl2)'
_chemical_formula_sum            'C51 H40 Cl6 N2 Pt2'
_chemical_formula_weight         1283.73
_chemical_name_common            'Compound X'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   constr
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-10-07T13:44:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 103.4290(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7730(6)
_cell_length_b                   13.8680(3)
_cell_length_c                   20.4720(8)
_cell_measurement_reflns_used    10331
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     4631.8(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.11753E-2
_diffrn_orient_matrix_UB_12      0.212653E-1
_diffrn_orient_matrix_UB_13      0.464412E-1
_diffrn_orient_matrix_UB_21      0.610594E-1
_diffrn_orient_matrix_UB_22      -0.54719E-2
_diffrn_orient_matrix_UB_23      0.137394E-1
_diffrn_orient_matrix_UB_31      0.52284E-2
_diffrn_orient_matrix_UB_32      0.686828E-1
_diffrn_orient_matrix_UB_33      -0.132843E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            10493
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.59
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    6.418
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.754
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10493
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.843
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0617P)^2^+44.7252P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                8432
_reflns_number_total             10493
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om500336v_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4083514--4083516.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4083516