Di-μ-pivalato-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(methanol-κ<i>O</i>)bis(2,2,6,6-tetramethylheptane-3,5-dionato)praseodymium(III)]
Meng, Qingguo; Cross, Ann M.; May, P. Stanley; Sykes, Andrew G.; Berry, Mary T.; Acta Crystallographica Section E 67 (2011) m1514–m1515; doi:10.1107/S1600536811040128

data_2232460
_publ_section_title
;
 Di-\m-pivalato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(methanol-\k<i>O</i>)bis(2,2,6,6-tetramethylheptane-3,5-dionato)praseodymium(III)]
;
_journal_coeditor_code           SU2313
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1514
_journal_page_last               m1515
_journal_paper_doi               10.1107/S1600536811040128
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Pr2 (C5 H9 O2)2 (C11 H19 O2)4 (C H4 O)2]'
_chemical_formula_moiety         'C56 H102 O14 Pr2'
_chemical_formula_sum            'C56 H102 O14 Pr2'
_chemical_formula_weight         1281.20
_chemical_name_common            '[Pr(thd)2((CH3)3CCOO)(CH3OH)]2'
_chemical_name_systematic
;
Di-\m-pivalato-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,
<i>O</i>'-bis[(methanol-\k<i>O</i>)bis(2,2,6,6-tetramethylheptane-3,5-
dionato)praseodymium(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.3720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6248(14)
_cell_length_b                   16.5113(18)
_cell_length_c                   15.5218(17)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.36
_cell_volume                     3226.1(6)
_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  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       '\f and \w'
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30451
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.6373
_exptl_absorpt_correction_T_min  0.5427
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.541
_refine_diff_density_min         -0.989
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         5712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+9.8120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4618
_reflns_number_total             5712
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2313.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232460
_cod_database_fobs_code          2232460