The sodium salt of a tris(tridentate anion)gadolinium(III) complex: pentasodium bis[chelidamato(3{-})][chelidamato(2{-})]gadolinate(III) hexadecahydrate
Hall, Annegret K.; Harrowfield, Jack M.; Skelton, Brian W.; White, Allan H.; Acta Crystallographica Section C 56 (2000) 407–411; doi:10.1107/S0108270199015632

data_2010799
_publ_section_title
;
 The sodium salt of a tris(tridentate anion)gadolinium(III) complex:
 pentasodium bis[chelidamato(3{-})][chelidamato(2{-})]gadolinate(III)
 hexadecahydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              407
_journal_page_last               411
_journal_paper_doi               10.1107/S0108270199015632
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'Na5 [Gd (C7 H2 N O5)2 (C7 H3 N O5)], 16H2 O'
_chemical_formula_moiety         'C21 H7 Gd1 O15 N3 Na5, 16 H2 O'
_chemical_formula_sum            'C21 H39 Gd N3 Na5 O31'
_chemical_formula_weight         1101.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 97.50(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.748(3)
_cell_length_b                   16.508(9)
_cell_length_c                   19.190(16)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.38
_cell_measurement_theta_min      12.97
_cell_volume                     4004(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'Xtal3.5 GENTAN (Hall et al., 1995)'
_computing_molecular_graphics    'Xtal3.5 PIG ORTEP'
_computing_publication_material  'Xtal3.5 BONDLA CIFIO'
_computing_structure_refinement  'Xtal3.5 CRYLSQ'
_computing_structure_solution    Xtal3.5
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .06
_diffrn_reflns_av_sigmaI/netI    .063
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18620
_diffrn_reflns_reduction_process 'perpendicular monochr Lp'
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         12
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  .756
_exptl_absorpt_correction_T_min  .567
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(Busing & Levy, 1957)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          .35
_exptl_crystal_size_mid          .32
_exptl_crystal_size_min          .18
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.729
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.542
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     577
_refine_ls_number_reflns         6441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .083
_refine_ls_R_factor_gt           .072
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F) + 0.004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .068
_refine_ls_wR_factor_ref         .068
_reflns_number_gt                6441
_reflns_number_total             7023
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            cf1323.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F) + 0.004F^2^]' 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^(F) +
0.004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C21 H39 Gd1 N3 Na5 O31'
_cod_database_code               2010799