Synthesis, Crystal Structure, and Optical and Photoelectrochemical Properties of a N∩O− Rhenium(I) Complex
Ju, Chuan-Chuan; Zhang, An-Guo; Sun, Hao-Ling; Wang, Ke-Zhi; Jiang, Wei-Li; Bian, Zu-Qiang; Huang, Chun-Hui; Organometallics 30 (2011) 712–716; doi:10.1021/om100311b

data_4083319
_publ_section_title
;
 Synthesis, Crystal Structure, and Optical and Photoelectrochemical
 Properties of a N&#x2229;O&#x2212; Rhenium(I) Complex
;
_journal_coden_ASTM              ORGND7
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              712
_journal_page_last               716
_journal_paper_doi               10.1021/om100311b
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C27 H18 N3 O4 Re'
_chemical_formula_weight         634.39
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 104.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.126(5)
_cell_length_b                   26.246(5)
_cell_length_c                   15.483(3)
_cell_measurement_temperature    293(2)
_cell_volume                     9501(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0187
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46491
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    5.155
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4924
_refine_diff_density_max         0.775
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         20995
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          4.128
_refine_ls_shift/su_mean         0.659
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+11.1827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0568
_reflns_number_gt                8949
_reflns_number_total             20995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100311b_si_002.cif
_cod_data_source_block           2
_cod_database_code               4083319