Novel Re(i) dendrimers: synthesis, characterization and theoretical studies
Si, Zhenjun; Li, Xiaona; Li, Xiyan; Xu, Guohai; Pan, Chenling; Guo, Zhiyong; Zhang, Hongjie; Zhou, Liang; Dalton Transactions  (2009) 10592–10600; doi:10.1039/b912939a

data_7002897
_publ_section_title
;
 Novel Re(i) dendrimers: synthesis, characterization and theoretical
 studies
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10592
_journal_page_last               10600
_journal_paper_doi               10.1039/b912939a
_journal_year                    2009
_chemical_formula_moiety         '2(C34 H19 Br N5 O3 Re), 3(C H Cl3)'
_chemical_formula_sum            'C71 H41 Br2 Cl9 N10 O6 Re2'
_chemical_formula_weight         1981.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.5850(10)
_cell_angle_beta                 88.5970(10)
_cell_angle_gamma                79.0500(10)
_cell_formula_units_Z            1
_cell_length_a                   11.9408(8)
_cell_length_b                   12.7779(9)
_cell_length_c                   13.1483(9)
_cell_measurement_temperature    215(2)
_cell_volume                     1856.0(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.958
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9935
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    4.716
_exptl_absorpt_correction_T_max  0.408
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         6.104
_refine_diff_density_min         -2.407
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         6956
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1617P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2366
_reflns_number_gt                5570
_reflns_number_total             6956
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912939a.txt
_cod_data_source_block           CCDC_722314
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7002897