Coordination of 2,2'-Bipyridyl and 1,10-Phenanthroline to Yttrium and Lanthanum Complexes Based on a Scorpionate Ligand
Dmitrii Roitershtein; Ângela Domingos; Laura C. J. Pereira; José R. Ascenso; Noémia Marques; Inorganic Chemistry 42 (2003) 7666–7673; doi:10.1021/ic034838+

data_4327486
_publ_section_title
;
 Coordination of 2,2'-Bipyridyl and 1,10-Phenanthroline to Yttrium and
 Lanthanum Complexes Based on a Scorpionate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7666
_journal_page_last               7673
_journal_paper_doi               10.1021/ic034838+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C48 H68 B2 La N14 O2'
_chemical_formula_weight         1033.69
_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                 95.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.455(4)
_cell_length_b                   20.877(4)
_cell_length_c                   17.339(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    283(2)
_cell_measurement_theta_max      10.2
_cell_measurement_theta_min      7.6
_cell_volume                     5206(2)
_computing_cell_refinement       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_data_reduction        process-MOLEN(Fair,1990)
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      283(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  CAD4-Enraf-Nonius
_diffrn_measurement_method       \w/2\qscans
_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  0.0598
_diffrn_reflns_av_sigmaI/netI    0.1639
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8166
_diffrn_reflns_theta_full        23.92
_diffrn_reflns_theta_max         23.92
_diffrn_reflns_theta_min         1.53
_diffrn_standards_decay_%        38.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_process_details   'not done'
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       plate
_exptl_crystal_F_000             2148
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.923
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7866
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0897
_refine_ls_shift/su_max          0.277
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0935P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2293
_reflns_number_gt                4005
_reflns_number_total             7866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0348382Bsi20030717_055026_6.cif
_cod_data_source_block           latp2bipy
_cod_database_code               4327486