Bis{μ-1,3-bis[2-(5-bromo-2-oxidobenzylideneamino)ethyl]-2-(5-bromo-2-oxidophenyl)-1,3-imidazolidine}dineodymium(III) <i>N</i>,<i>N</i>-dimethylformamide hexasolvate
Xie, Qing-Fan; Huang, Miao-Ling; Chen, Yan-Min; Acta Crystallographica Section E 65 (2009) m1660–; doi:10.1107/S1600536809047564

data_2224301
_publ_section_title
;Bis{\m-1,3-bis[2-(5-bromo-2-oxidobenzylideneamino)ethyl]-2-(5-bromo-2-oxidophenyl)-1,3-imidazolidine}dineodymium(III)
 <i>N</i>,<i>N</i>-dimethylformamide hexasolvate
;
_journal_coeditor_code           HY2250
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1660
_journal_paper_doi               10.1107/S1600536809047564
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Nd2 (C27 H24 Br3 N4 O3)2], 6C3 H7 N O'
_chemical_formula_moiety         'C54 H48 Br6 N8 Nd2 O6, 6(C3 H7 N O)'
_chemical_formula_sum            'C72 H90 Br6 N14 Nd2 O12'
_chemical_formula_weight         2111.46
_chemical_name_systematic
;
Bis{\m-1,3-bis[2-(5-bromo-2-oxidobenzylideneamino)ethyl]-2-(5-bromo-2-
oxidophenyl)-1,3-imidazolidine}dineodymium(III)
<i>N</i>,<i>N</i>-dimethylformamide hexasolvate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.133(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.624(6)
_cell_length_b                   22.460(4)
_cell_length_c                   13.663(4)
_cell_measurement_reflns_used    3640
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.32
_cell_measurement_theta_min      2.30
_cell_volume                     4403(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruke APEXII 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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25933
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_T_max  0.4770
_exptl_absorpt_correction_T_min  0.4384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.778
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         8078
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0464
_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^)+(0.0539P)^2^+1.2941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                5119
_reflns_number_total             8078
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2250.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               2224301
_cod_database_fobs_code          2224301