A novel example of self-assembly in lanthanide chemistry: synthesis and molecular structure of [Na(EtOH)6][Y9(μ4-O)2(μ3-OH)8{μ-η2-MeC(O)CHC(O)OEt}8{η2-MeC(O)CHC(O)OEt}8] †
Hubert-Pfalzgraf, Liliane G.; Miele-Pajot, Nathalie; Papiernik, Renée; Vaissermann, Jacqueline; Journal of the Chemical Society, Dalton Transactions  (1999) 4127–; doi:10.1039/a907755c

data_7027815
_publ_contact_author
;
 Pr. L.G. Hubert-Pfalzgraf, Universite Lyon1, LESI, batiment 731,       
 43 boulevard du 11 novembre 1918, 69622  Villeurbanne cedex, France
;
_publ_section_title
;
 A novel example of self-assembly in lanthanide chemistry: synthesis and
 molecular structure of
 [Na(EtOH)6][Y9(\m4-O)2(\m3-OH)8{\m-\h2-MeC(O)CHC(O)OEt}8{\h2-MeC(O)CHC(O)OEt}8]&#x200A;&#x2020;
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4127
_journal_paper_doi               10.1039/a907755c
_journal_year                    1999
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C96 H152 O58 Y9 -, C12 H36 O6 Na + '
_chemical_formula_sum            'C108 H188 Na O64 Y9'
_chemical_formula_weight         3354
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_audit_creation_date             99-01-13
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 101.44(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.484(4)
_cell_length_b                   26.086(4)
_cell_length_c                   23.553(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      11.9
_cell_volume                     14744(4)
_computing_cell_refinement       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  ' graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13602
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        15.76
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.61
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' colourless '
_exptl_crystal_density_diffrn    1.50
_exptl_crystal_description       ' needle '
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.90
_refine_diff_density_min         -0.76
_refine_ls_extinction_coef       118.9
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_obs   1.0801
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         3688
_refine_ls_R_factor_obs          0.0837
_refine_ls_shift/esd_max         0.543989
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0919
_reflns_limit_h_max              28
_reflns_limit_h_min              -29
_reflns_limit_k_max              30
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_observed          3688
_reflns_number_total             12945
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            907755csup1.cif
_cod_data_source_block           CRYSTALS_cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '293K' was changed to '293' -
the value should be numeric and without a unit
designator.

'_diffrn_ambient_temperature' value '293K' was changed
to '293' - the value should be numeric and without a unit
designator.

'_symmetry_cell_setting' value 'Monoclinic ' changed to
'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

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

'_refine_ls_matrix_type' value ' full' changed to 'full'
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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct_Methods' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C108 H188 Y9 Na1 O64 '
_cod_database_code               7027815