Crystal structure of hexakis(dmpu)-di-μ~2~-hydroxido-dialuminium tetraiodide dmpu tetrasolvate [dmpu is 1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-one]: a centrosymmetric dinuclear aluminium complex containing AlO~5~ polyhedra
Lundberg, Daniel; Lyczko, Krzysztof; Acta Crystallographica Section E 71 (2015) 895–898; doi:10.1107/S2056989015012785

data_2240912
_publ_section_title
;
 Crystal structure of hexakis(dmpu)-di-\m~2~-hydroxido-dialuminium
 tetraiodide dmpu tetrasolvate [dmpu is
 1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-one]: a centrosymmetric
 dinuclear aluminium complex containing AlO~5~ polyhedra
;
_journal_coeditor_code           WM5176
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              895
_journal_page_last               898
_journal_paper_doi               10.1107/S2056989015012785
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Al2 (O H)2 (C6 H12 N2 O)6] I4, 4C6 H12 N2O'
_chemical_formula_moiety         'C36 H74 Al2 N12 O8, 4(C6 H12 N2 O), 4(I)'
_chemical_formula_sum            'C60 H122 Al2 I4 N20 O12'
_chemical_formula_weight         1877.33
_chemical_name_common
'Hexakis(dmpu)-di-\m-\hydroxodialuminium iodide tetra(dmpu) solvate'
_chemical_name_systematic
;Di-\m~2~-hydroxido-bis{tris[1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-one-\k<i>O</i>]aluminium} tetraiodide
1,3-dimethyltetrahydropyrimidin-2(1<i>H</i>)-one tetrasolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 116.331(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.9120(2)
_cell_length_b                   22.6152(2)
_cell_length_c                   14.4875(3)
_cell_measurement_reflns_used    30242
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.1660
_cell_measurement_theta_min      3.8980
_cell_volume                     4085.18(13)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
DIAMOND  (Crystal Impact, 2001)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0131
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            75993
_diffrn_reflns_theta_full        66.000
_diffrn_reflns_theta_max         66.000
_diffrn_reflns_theta_min         3.667
_exptl_absorpt_coefficient_mu    12.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.196
_refine_diff_density_min         -1.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+6.5832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                6779
_reflns_number_total             7114
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5176sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        4085.16(12)
_cod_database_code               2240912
_shelx_hkl_checksum              75738
_shelx_res_checksum              19818
_cod_database_fobs_code 2240912