Tris[2-methoxy-6-(4-methylphenyliminiomethyl)phenolato-κ^2^<i>O</i>,<i>O</i>']tris(thiocyanato-κ<i>N</i>)neodymium(III)
Liu, Jia-Lu; Shen, Jin-Bei; Zhao, Guo-Liang; Acta Crystallographica Section E 66 (2010) m72–; doi:10.1107/S1600536809053124

data_2224597
_publ_section_title
Tris[2-methoxy-6-(4-methylphenyliminiomethyl)phenolato-\k^2^<i>O</i>,<i>O</i>']tris(thiocyanato-\k<i>N</i>)neodymium(III)
_journal_coeditor_code           CV2653
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m72
_journal_paper_doi               10.1107/S1600536809053124
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Nd (N C S)3 (C15 H15 N O2)3]'
_chemical_formula_moiety         'C48 H45 N6 Nd O6 S3'
_chemical_formula_sum            'C48 H45 N6 Nd O6 S3'
_chemical_formula_weight         1042.35
_chemical_name_systematic
;
Tris[2-methoxy-6-(4-methylphenyliminiomethyl)phenolato-
\k^2^<i>O</i>,<i>O</i>']tris(thiocyanato-\k<i>N</i>)neodymium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.9720(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6107(3)
_cell_length_b                   14.2425(3)
_cell_length_c                   22.1582(4)
_cell_measurement_reflns_used    2091
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.550
_cell_measurement_theta_min      1.43
_cell_volume                     5039.77(17)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\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  0.1141
_diffrn_reflns_av_sigmaI/netI    0.1405
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44769
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.838
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         11604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1900
_reflns_number_gt                5189
_reflns_number_total             11604
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv2653.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2224597
_cod_database_fobs_code          2224597