Pinwheel-Shaped Heterobimetallic Lanthanide Alkali Metal Binaphtholates: Ionic Size Matters!
Aspinall, Helen C.; Bickley, Jamie F.; Dwyer, Jennifer L. M.; Greeves, Nicholas; Kelly, Richard V.; Steiner, Alexander; Organometallics 19 (2000) 5416–; doi:10.1021/om0006256

data_4077622
_publ_section_title
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 Pinwheel-Shaped Heterobimetallic Lanthanide Alkali Metal
 Binaphtholates:&#x00A0; Ionic Size Matters!
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_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              5416
_journal_paper_doi               10.1021/om0006256
_journal_volume                  19
_journal_year                    2000
_chemical_formula_sum            'C76 H75.5 Eu Li3 O10.5'
_chemical_formula_weight         1329.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 118.496(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9654(16)
_cell_length_b                   37.174(3)
_cell_length_c                   15.1520(15)
_cell_measurement_temperature    213(2)
_cell_volume                     7408.2(15)
_computing_cell_refinement       'CELL (STOE, 1997b)'
_computing_data_collection       'EXPOSE (STOE, 1997a)'
_computing_data_reduction        'INTEGRATE (STOE, 1997c)'
_computing_molecular_graphics    'ORTEP 3 (Farrugia, 1997) '
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'image plate'
_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  0.0698
_diffrn_reflns_av_sigmaI/netI    0.1408
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31624
_diffrn_reflns_theta_full        22.45
_diffrn_reflns_theta_max         22.45
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2750
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.020(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         17310
_refine_ls_number_restraints     501
_refine_ls_restrained_S_all      0.827
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                10151
_reflns_number_total             17310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0006256.cif
_cod_data_source_block           jlmd144
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7408.3(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C76 H75.50 Eu Li3 O10.50'
_cod_database_code               4077622