Trichloridotris{<i>N</i>-[phenyl(pyridin-2-yl)methylidene]hydroxylamine-κ^2^<i>N</i>,<i>N</i>'}neodymium(III)
Yang, Hua; Acta Crystallographica Section E 68 (2012) m578–m579; doi:10.1107/S1600536812014055

data_2234884
_publ_section_title
;
 Trichloridotris{<i>N</i>-[phenyl(pyridin-2-yl)methylidene]hydroxylamine-\k^2^<i>N</i>,<i>N</i>'}neodymium(III)
;
_journal_coeditor_code           ZS2190
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m578
_journal_page_last               m579
_journal_paper_doi               10.1107/S1600536812014055
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Nd Cl3 (C12 H10 N2 O)3]'
_chemical_formula_moiety         'C36 H30 Cl3 N6 Nd O3'
_chemical_formula_sum            'C36 H30 Cl3 N6 Nd O3'
_chemical_formula_weight         845.25
_chemical_name_systematic
;
Trichloridotris{<i>N</i>-[phenyl(pyridin-2-yl)methylidene]hydroxylamine-
\k^2^<i>N</i>,<i>N</i>'}neodymium(III)
;
_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                91.87(3)
_cell_angle_beta                 94.38(3)
_cell_angle_gamma                92.80(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6367(17)
_cell_length_b                   10.460(2)
_cell_length_c                   19.847(4)
_cell_measurement_reflns_used    7737
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.997
_cell_measurement_theta_min      2.172
_cell_volume                     1784.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30524
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.724
_exptl_absorpt_correction_T_max  0.8069
_exptl_absorpt_correction_T_min  0.6170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         7775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.3895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                7155
_reflns_number_total             7775
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2190.cif
_cod_data_source_block           I
_cod_database_code               2234884
_cod_database_fobs_code          2234884