Structure and Mesomorphism of Neodymium(III) Alkanoates
Koen Binnemans; Liesbet Jongen; Claudia Bromant; Dirk Hinz; Gerd Meyer; Inorganic Chemistry 39 (2000) 5938–5945; doi:10.1021/ic000470u

data_4321684
_publ_contact_author
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Ms. Number: IC000470U
Title: Structure and mesomorphism of neodymium(III) alkanoates
Koen Binnemans, Liesbet Jongen, Claudia Bromant, Dirk Hinz and Gerd Meyer
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_publ_section_title
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 Structure and Mesomorphism of Neodymium(III) Alkanoates
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5938
_journal_page_last               5945
_journal_paper_doi               10.1021/ic000470u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C24 H42 Nd2 O14'
_chemical_formula_weight         842.72
_chemical_name_common            'neodymium butyrate monohydrate'
_chemical_name_systematic
; 
 neodymium butanoate monohydrate 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                86.206(19)
_cell_angle_beta                 75.954(19)
_cell_angle_gamma                77.966(19)
_cell_formula_units_Z            2
_cell_length_a                   9.8242(16)
_cell_length_b                   11.9736(19)
_cell_length_c                   14.633(2)
_cell_measurement_reflns_used    7255
_cell_measurement_temperature    293(2)
_cell_volume                     1632.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'image plate diffractometer (IPDS, Stoe)'
_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  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        28.13
_diffrn_reflns_theta_max         28.13
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    3.018
_exptl_crystal_colour            blue-violet
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.75mm
_exptl_crystal_size_mid          0.15mm
_exptl_crystal_size_min          0.04mm
_refine_diff_density_max         10.020
_refine_diff_density_min         -2.018
_refine_diff_density_rms         0.406
_refine_ls_extinction_coef       0.0058(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_restraints     0
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1705P)^2^+16.8096P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2494
_refine_ls_wR_factor_ref         0.2626
_reflns_number_gt                5339
_reflns_number_total             7255
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000470u.cif
_cod_data_source_block           ndc4
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1705P)^2^+16.8096P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1705P)^2^+16.8096P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1633.0(5)
_cod_database_code               4321684