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_4073047
_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         'C21 H14 Cl N2 O3 Re'
_chemical_formula_sum            'C21 H14 Cl N2 O3 Re'
_chemical_formula_weight         563.99
_chemical_name_systematic
;
 ?
;
_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                 106.82(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.943(2)
_cell_length_b                   16.516(3)
_cell_length_c                   13.919(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1967.9(8)
_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 0.909
_diffrn_measured_fraction_theta_max 0.909
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0813
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6854
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    6.335
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                2552
_reflns_number_total             3383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070030b-file001.cif
_cod_data_source_block           mar582
_cod_original_cell_volume        1967.9(7)
_cod_database_code               4073047