Tetrakis(μ-4-<i>tert</i>-butylbenzoato)-κ^4^<i>O</i>:<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[aqua(4-<i>tert</i>-butylbenzoato-κ^2^<i>O</i>,<i>O</i>')(4-<i>tert</i>-butylbenzoic acid-κ<i>O</i>)neodymium(III)]
Yang, Juan; Dai, Jun; Acta Crystallographica Section E 67 (2011) m666–m667; doi:10.1107/S1600536811015194

data_2230322
_publ_section_title
;
 Tetrakis(\m-4-<i>tert</i>-butylbenzoato)-\k^4^<i>O</i>:<i>O</i>';\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[aqua(4-<i>tert</i>-butylbenzoato-\k^2^<i>O</i>,<i>O</i>')(4-<i>tert</i>-butylbenzoic
 acid-\k<i>O</i>)neodymium(III)]
;
_journal_coeditor_code           GK2367
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m666
_journal_page_last               m667
_journal_paper_doi               10.1107/S1600536811015194
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd2 (C11 H13 O2)6 (C11 H14 O2)2 (H2 O)2]'
_chemical_formula_moiety         'C88 H110 Nd2 O18'
_chemical_formula_sum            'C88 H110 Nd2 O18'
_chemical_formula_weight         1744.24
_chemical_name_systematic
;
Tetrakis(\m-4-<i>tert</i>-butylbenzoato)-\k^4^<i>O</i>:<i>O</i>';
\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-
bis[aqua(4-<i>tert</i>-butylbenzoato-\k^2^<i>O</i>,<i>O</i>')(4-<i>tert</i>-
butylbenzoic acid-\k<i>O</i>)neodymium(III)]
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.3030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.261(2)
_cell_length_b                   9.3563(6)
_cell_length_c                   27.9406(18)
_cell_measurement_reflns_used    7572
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.72
_cell_measurement_theta_min      2.31
_cell_volume                     8800.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0746
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48730
_diffrn_reflns_theta_full        26.05
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.987
_refine_diff_density_min         -1.065
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         17410
_refine_ls_number_restraints     1340
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+26.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                12690
_reflns_number_total             17410
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2367.cif
_cod_data_source_block           I
_cod_original_cell_volume        8800.8(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230322
_cod_database_fobs_code          2230322