Tetrakis(μ~2~-2,6-diformyl-4-methylphenolato)tetra-μ~3~-hydroxo-tetrakis[diaquaneodymium(III)] tetrakis(perchlorate) ethanol disolvate
Singh-Wilmot, Marvadeen A.; Kahwa, Ishenkumba A.; Lough, Alan J.; Acta Crystallographica Section E 62 (2006) m113–m115; doi:10.1107/S1600536805041139

data_2207888
_publ_section_title
;Tetrakis(\m~2~-2,6-diformyl-4-methylphenolato)tetra-\m~3~-hydroxo-tetrakis[diaquaneodymium(III)]
 tetrakis(perchlorate) ethanol disolvate
;
_journal_coeditor_code           SJ6172
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m113
_journal_page_last               m115
_journal_paper_doi               10.1107/S1600536805041139
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Nd4 (C9 H7 O3)4 (O H)4 (H2 O)8] (Cl O4)4 , 2C2 H6 O'
_chemical_formula_moiety
'C38 H54 Cl4 Nd4 O40 4+ , 4Cl O4 - , 2C2 H6 O'
_chemical_formula_sum            'C40 H60 Cl4 Nd4 O42'
_chemical_formula_weight         1931.64
_chemical_name_systematic
;
Tetrakis(\m~2~-2,6-diformyl-4-methylphenolato)tetra-\m~3~-hydroxo-
tetrakis[diaquaneodymium(III)] tetrakis(perchlorate) ethanol disolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 120.4690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.9933(3)
_cell_length_b                   24.7385(5)
_cell_length_c                   17.6893(3)
_cell_measurement_reflns_used    8715
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     7918.1(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2002)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 2001)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.047
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31251
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.797
_exptl_absorpt_correction_T_max  0.497
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0625P)^2^+41.2001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                7708
_reflns_number_total             8998
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6172.cif
_cod_data_source_block           I
_cod_original_cell_volume        7918.1(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2207888
_cod_database_fobs_code          2207888