A Photochromic Platinum(II) Bis(alkynyl) Complex Containing a Versatile 5,6-Dithienyl-1,10-phenanthroline
Lee, Jason Ka-Wai; Ko, Chi-Chiu; Wong, Keith Man-Chung; Zhu, Nianyong; Yam, Vivian Wing-Wah; Organometallics 26 (2007) 12–; doi:10.1021/om060731t

data_4072503
_publ_section_title
;
 A Photochromic Platinum(II) Bis(alkynyl) Complex Containing a Versatile
 5,6-Dithienyl-1,10-phenanthroline
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              12
_journal_paper_doi               10.1021/om060731t
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C40 H31 N2 O0.50 Pt S2'
_chemical_formula_sum            'C40 H31 N2 O0.5 Pt S2'
_chemical_formula_weight         806.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   26.054(4)
_cell_length_b                   26.054(4)
_cell_length_c                   21.715(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     14740(4)
_computing_cell_refinement       scalepack
_computing_data_collection       marcontrol
_computing_data_reduction        denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.747
_diffrn_measured_fraction_theta_max 0.747
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0865
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30410
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    3.951
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4908
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1316
_reflns_number_gt                2792
_reflns_number_total             4908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060731tsi20060811_070317.cif
_cod_data_source_block           mar1281
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C40 H31 N2 O0.50 Pt S2'
_cod_database_code               4072503