Lanthanide complexes of 2,2'-oxydiacetate: Na~5~[<i>M</i>(C~4~H~4~O~5~)~3~](BF~4~)~2~·6H~2~O (<i>M</i> = Nd, Sm or Gd)
Farrugia, Louis J.; Peacock, Robert D.; Stewart, Brian; Acta Crystallographica Section C 56 (2000) e435–e436; doi:10.1107/S0108270100012087

data_2011447
_publ_section_title
;
 Lanthanide complexes of 2,2'-oxydiacetate:
 Na~5~[<i>M</i>(C~4~H~4~O~5~)~3~](BF~4~)~2~&#x00B7;6H~2~O (<i>M</i> =
 Nd, Sm or Gd)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e435
_journal_page_last               e436
_journal_paper_doi               10.1107/S0108270100012087
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Na5 [Sm (C4 H4 O5)3] (B F4)2, 6H2 O'
_chemical_formula_moiety
'5Na 1+, C12 H12 Sm O15 3-, 2B1 F4 1-, 6H2 O1'
_chemical_formula_structural     'C12 H24 B2 F8 Na5 O21 Sm'
_chemical_formula_sum            'C12 H24 B2 F8 Na5 O21 Sm'
_chemical_formula_weight         943.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           155
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   9.7223(11)
_cell_length_b                   9.7223(11)
_cell_length_c                   28.0728(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.27
_cell_measurement_theta_min      20.93
_cell_volume                     2298.0(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .025
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            2301
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.12
_exptl_absorpt_correction_T_max  .427
_exptl_absorpt_correction_T_min  .352
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block cleaved from larger crystal'
_exptl_crystal_F_000             1389
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .465
_refine_diff_density_min         -.372
_refine_ls_abs_structure_details 'Flack (1983), 209 Friedel pairs'
_refine_ls_abs_structure_Flack   -.014(11)
_refine_ls_extinction_coef       .0034(2)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1085
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          .014
_refine_ls_R_factor_gt           .014
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.0430P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .037
_reflns_number_gt                1085
_reflns_number_total             1085
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0369.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               2011447
_cod_database_fobs_code          2011447