Diaquatris[4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]neodymium(III) acetonitrile monosolvate
Barber, Patrick S.; de Bettencourt-Dias, Ana; Acta Crystallographica Section E 67 (2011) m1188–m1189; doi:10.1107/S1600536811030376

data_2231553
_publ_section_title
;
 Diaquatris[4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-olato]neodymium(III)
 acetonitrile monosolvate
;
_journal_coeditor_code           IM2307
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1188
_journal_page_last               m1189
_journal_paper_doi               10.1107/S1600536811030376
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Nd (C8 H4 F3 O2 S)3 (H2 O)2], C2 H3 N'
_chemical_formula_moiety         'C24 H16 F9 O8 Nd S3, C2 H3 N'
_chemical_formula_sum            'C26 H19 F9 N Nd O8 S3'
_chemical_formula_weight         884.84
_chemical_name_systematic
;
Diaquatris[4,4,4-trifluoro-3-oxo-1-(thiophen-2-yl)but-1-en-1-
olato]neodymium(III) acetonitrile monosolvate
;
_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                66.0380(10)
_cell_angle_beta                 68.5860(10)
_cell_angle_gamma                71.9550(10)
_cell_formula_units_Z            2
_cell_length_a                   11.23810(10)
_cell_length_b                   12.54670(10)
_cell_length_c                   13.36180(10)
_cell_measurement_reflns_used    9284
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      2.25
_cell_volume                     1573.66(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43274
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.9528
_exptl_absorpt_correction_T_min  0.7585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.959
_refine_diff_density_min         -1.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9148
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0883
_reflns_number_gt                7549
_reflns_number_total             9148
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2307.cif
_cod_data_source_block           global
_cod_original_cell_volume        1573.66(2)
_cod_database_code               2231553