Structural and Photophysical Properties of Lathanide(III) Complexes with a Novel Octadentate Iminophenolate Bibracchial Lariat Ether
González-Lorenzo, Marina; Platas-Iglesias, Carlos; Avecilla, Fernando; Faulkner, Stephen; Pope, Simon J. A.; de Blas, Andrés; Rodríguez-Blas, Teresa; Inorganic Chemistry 44 (2005) 4254–4262; doi:10.1021/ic048172a

data_4331468
_publ_section_title
;
 Structural and Photophysical Properties of Lathanide(III) Complexes with
 a Novel Octadentate Iminophenolate Bibracchial Lariat Ether
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4254
_journal_page_last               4262
_journal_paper_doi               10.1021/ic048172a
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C36 H38  Er N4 O4, Cl O4'
_chemical_formula_sum            'C36 H38 Cl Er N4 O8'
_chemical_formula_weight         857.41
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                84.2090(10)
_cell_angle_beta                 77.3940(10)
_cell_angle_gamma                83.1820(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6968(7)
_cell_length_b                   12.1669(8)
_cell_length_c                   13.8704(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1744.0(2)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11038
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.541
_exptl_absorpt_correction_T_max  0.8835
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Scheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7853
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0459P)^2^+0.2184P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0976
_reflns_number_gt                6036
_reflns_number_total             7853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048172asup1.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     '-P  1'
_cod_database_code               4331468