Manipulation of reaction pathways in redox transmetallation-ligand exchange syntheses of lanthanoid(II)/(III) aryloxide complexes.
Deacon, Glen B.; Fallon, Gary D.; Forsyth, Craig M.; Harris, Stuart C.; Junk, Peter C.; Skelton, Brian W.; White, Allan H.; Dalton transactions (Cambridge, England : 2003)  (2006) 802–812; doi:10.1039/b511609k

data_7006509
_publ_section_title
;
 Manipulation of reaction pathways in redox transmetallation-ligand
 exchange syntheses of lanthanoid(II)/(III) aryloxide complexes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              802
_journal_page_last               812
_journal_paper_doi               10.1039/b511609k
_journal_year                    2006
_chemical_formula_moiety         'C47 H67 Er O6, 0.25( C6 H14)'
_chemical_formula_sum            'C47.5 H70.5 Er O6'
_chemical_formula_weight         904.94
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_audit_creation_date             05-01-28
_audit_creation_method           Xtal3.6
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   28.49(3)
_cell_length_b                   28.49(3)
_cell_length_c                   10.210(10)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      12.3
_cell_volume                     7177(13)
_computing_cell_refinement       'Enraf Nonius software'
_computing_data_collection       'Enraf Nonius software'
_computing_data_reduction        xtal
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  xtal
_computing_structure_solution    xtal
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type
;
CAD4 diffractometer
;
_diffrn_measurement_method       '2\q-\w scans'
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .131
_diffrn_reflns_av_sigmaI/netI    .097
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12834
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         8
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  .87
_exptl_absorpt_correction_T_min  .68
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
XTAL absorb
;
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       plate
_exptl_crystal_F_000             2829
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .08
_refine_diff_density_max         .742
_refine_diff_density_min         -.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.076
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     497
_refine_ls_number_reflns         2266
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          .080
_refine_ls_R_factor_gt           .048
_refine_ls_shift/su_max          .105
_refine_ls_shift/su_mean         .005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .052
_refine_ls_wR_factor_ref         .041
_reflns_d_resolution_high        .843
_reflns_d_resolution_low         14.245
_reflns_limit_h_max              26
_reflns_limit_h_min              0
_reflns_limit_k_max              26
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                2266
_reflns_number_observed          3347
_reflns_number_total             3347
_reflns_threshold_expression     'I > 3.00 sig(I )'
_cod_data_source_file            b511609k.txt
_cod_data_source_block           244sch
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_matrix_type' value 'atom_block' changed to 'atomblock'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     p_61
_cod_original_sg_symbol_H-M      P_61
_cod_original_formula_sum        'C47.5 H70.5 Er1 O6'
_cod_database_code               7006509