Dendrimers with a Copper(I) Bis(phenanthroline) Core: Synthesis, Electronic Properties, and Kinetics
Elzbieta Gumienna-Kontecka; Yannick Rio; Cyril Bourgogne; Mourad Elhabiri; Rémy Louis; Anne-Marie Albrecht-Gary; Jean-François Nierengarten; Inorganic Chemistry 43 (2004) 3200–3209; doi:10.1021/ic049945y

data_4311039
_publ_contact_author_address
;
Institut de Chimie, 1 rue Blaise Pascal, 
BP 296 R8, 67008 STRASBOURG CEDEX, France
;
_publ_contact_author_name
;
Remy LOUIS / RLJFN 2001-01RX
;
_publ_section_title
;
 Dendrimers with a Copper(I) Bis(phenanthroline) Core: Synthesis,
 Electronic Properties, and Kinetics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3200
_journal_page_last               3209
_journal_paper_doi               10.1021/ic049945y
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C112 H96 B2 Cu2 F8 N8'
_chemical_formula_sum            'C112 H96 B2 Cu2 F8 N8'
_chemical_formula_weight         1854.76
_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'
_audit_creation_date             8-04-03
_cell_angle_alpha                83.339(5)
_cell_angle_beta                 87.924(5)
_cell_angle_gamma                87.230(5)
_cell_formula_units_Z            2
_cell_length_a                   13.9285(3)
_cell_length_b                   17.4020(4)
_cell_length_c                   19.2839(5)
_cell_measurement_reflns_used    31645
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     4634.9(2)
_computing_publication_material  CIFGEN_IN_OpenMoleN_(_1997)
_computing_structure_refinement  LSFM_OpenMoleN_(_1997)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_details
;
  31645 reflections were collected using program Collect
 ("Collect" Data collection software, Nonius B.V., 1998)
 The conditions were as follow : crystal to detector distance =  36. mm.
 Scan angle =  1.9 deg 1 scans of   40 sec per frame.
 Data collection was divided into  2 set(s)
 with the following starting angles and number of frames :

 Set 1 Theta =    6.30 Omega =    0.00 Kappa =    0.00  152 frames
 Set 2 Theta =   -3.39 Kappa = -102.56 Phi   =    0.00   42 frames
 Friedel pairs were averaged. Internal R = 0.05
;
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31645
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9470
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.378
_refine_diff_density_min         -0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   13.055
_refine_ls_goodness_of_fit_ref   1.357
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    24
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.232
_refine_ls_R_factor_gt           0.076
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.507
_refine_ls_wR_factor_ref         0.090
_reflns_number_gt                6463
_reflns_number_total             20933
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic049945ysi20040113_012934.cif
_cod_data_source_block           st945
_cod_database_code               4311039