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_7002898
_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         'C42 H35 Br N5 O3 Re, C H4 O, C H2 Cl2'
_chemical_formula_sum            'C44 H41 Br Cl2 N5 O4 Re'
_chemical_formula_weight         1040.83
_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                80.0310(10)
_cell_angle_beta                 66.9410(10)
_cell_angle_gamma                84.7430(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9617(7)
_cell_length_b                   13.7719(8)
_cell_length_c                   13.8699(8)
_cell_measurement_temperature    215(2)
_cell_volume                     2069.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      215(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.928
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13152
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    4.079
_exptl_absorpt_correction_T_max  0.480
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.995
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9549
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0519P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                7124
_reflns_number_total             9549
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912939a.txt
_cod_data_source_block           CCDC_722315
_cod_original_cell_volume        2069.9(2)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7002898