Nd[Al(^<i>i^</i>PrO)~4~]~3~, a novel tetranuclear alkoxide forming merohedrally twinned crystals
Moustiakimov, Marat; Kritikos, Mikael; Westin, Gunnar; Acta Crystallographica Section C 57 (2001) 515–516; doi:10.1107/S0108270101000750

data_2011978
_publ_section_title
;
 Nd[Al(^<i>i^</i>PrO)~4~]~3~, a novel tetranuclear alkoxide forming
 merohedrally twinned crystals
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              515
_journal_page_last               516
_journal_paper_doi               10.1107/S0108270101000750
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Nd {Al (C3 H7 O)4}3]'
_chemical_formula_moiety         'C36 H84 Al3 Nd O12'
_chemical_formula_sum            'C36 H84 Al3 Nd O12'
_chemical_formula_weight         934.21
_chemical_name_systematic
;
hexa-\m~2~-isopropoxy-1:2\k^4^O;1:3\k^4^O;1:4\k^4^O-hexaisopropoxy-
2\k^2^O,3\k^2^O,4\k^2^O-trialuminium(III)neodymium(III)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.221(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1476(15)
_cell_length_b                   22.6558(16)
_cell_length_c                   16.9355(19)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.9
_cell_measurement_theta_min      6
_cell_volume                     5044.5(9)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1996)'
_computing_data_reduction        'IPDS Software'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full .918
_diffrn_measured_fraction_theta_max .918
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f oscillation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .035
_diffrn_reflns_av_sigmaI/netI    .050
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26970
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  5
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  .849
_exptl_absorpt_correction_T_min  .661
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-SHAPE (Stoe & Cie, 1996) and X-RED (Stoe & Cie, 1996)]'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .15
_refine_diff_density_max         .68
_refine_diff_density_min         -.92
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -.022(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         16370
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          .039
_refine_ls_R_factor_gt           .031
_refine_ls_shift/su_max          .002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.0284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .069
_reflns_number_gt                15077
_reflns_number_total             16370
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jz1432.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2011978
_cod_database_fobs_code          2011978