Tetra-μ-benzoato-κ^4^<i>O</i>:<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>'-bis[(benzoato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')neodymium(III)]
Ooi, Ping Howe; Teoh, Siang Guan; Goh, Jia Hao; Fun, Hoong-Kun; Acta Crystallographica Section E 66 (2010) m221–m222; doi:10.1107/S1600536810003041

data_2224989
_publ_section_title
Tetra-\m-benzoato-\k^4^<i>O</i>:<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>';\k^3^<i>O</i>,<i>O</i>':<i>O</i>'-bis[(benzoato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')neodymium(III)]
_journal_coeditor_code           HB5308
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m221
_journal_page_last               m222
_journal_paper_doi               10.1107/S1600536810003041
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Nd2 (C7 H5 O2)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C66 H46 N4 Nd2 O12'
_chemical_formula_sum            'C66 H46 N4 Nd2 O12'
_chemical_formula_weight         1375.55
_chemical_name_systematic
;Tetra-\m-benzoato-\k^4^<i>O</i>:<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>';
\k^3^<i>O</i>,<i>O</i>':<i>O</i>'-bis[(benzoato-\k^2^<i>O</i>,<i>O</i>')(1,10-
phenanthroline-\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                104.9250(10)
_cell_angle_beta                 93.8310(10)
_cell_angle_gamma                112.8770(10)
_cell_formula_units_Z            1
_cell_length_a                   10.7954(3)
_cell_length_b                   11.8702(4)
_cell_length_c                   12.2660(7)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.60
_cell_measurement_theta_min      2.96
_cell_volume                     1374.49(10)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker SMART APEX DUO CCD
;
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            46897
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.939
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Bruker, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.255
_refine_diff_density_min         -1.509
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         11933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max_lt       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^)+(0.0390P)^2^+0.2397P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                11529
_reflns_number_total             11933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5308.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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_database_code               2224989
_cod_database_fobs_code          2224989