Synthesis, Characterization, Langmuir−Blodgett Film-Forming Property, and Second-Order Nonlinear Optical Study of Rhenium(I) and Ruthenium(II) Diimine Complexes
Zhang, Jiaxin; Chu, Ben Wai-Kin; Zhu, Nianyong; Yam, Vivian Wing-Wah; Organometallics 26 (2007) 5423–; doi:10.1021/om070030b

data_4073048
_publ_section_title
;
 Synthesis, Characterization, Langmuir&#x2212;Blodgett Film-Forming
 Property, and Second-Order Nonlinear Optical Study of Rhenium(I) and
 Ruthenium(II) Diimine Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5423
_journal_paper_doi               10.1021/om070030b
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C38 H30 F12 N6 P2 Ru'
_chemical_formula_sum            'C38 H30 F12 N6 P2 Ru'
_chemical_formula_weight         961.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 99.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.079(2)
_cell_length_b                   33.972(7)
_cell_length_c                   12.485(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3796.4(15)
_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 0.589
_diffrn_measured_fraction_theta_max 0.589
_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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.1570
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9803
_diffrn_reflns_theta_full        24.45
_diffrn_reflns_theta_max         24.45
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.588
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         3703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.588
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                2069
_reflns_number_total             3703
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070030b-file001.cif
_cod_data_source_block           mar934
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4073048