Structural variations in rare earth benzoate complexes : Part I. Lanthanum
Hendrik Bußkamp; Glen B. Deacon; Matthias Hilder; Peter C. Junk; Ulrich H. Kynast; Winnie W. Lee; David R. Turner; CrystEngComm 9 (2007) 394–; doi:10.1039/b700980a

data_7202712
_publ_section_title
;
 Structural variations in rare earth benzoate complexes : Part I.
 Lanthanum
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_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              394
_journal_paper_doi               10.1039/b700980a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C51 H49 La2 N9 O27, C3 H7 N1 O1, H2 O1'
_chemical_formula_sum            'C54 H58 La2 N10 O29'
_chemical_formula_weight         1588.92
_chemical_name_common
;
poly(tris(dimethylformamide)hexakis(3-nitrobenzoato)bis-
lanthanum (iii)) DMF/H2O solvate
;
_chemical_name_systematic
;
poly[tris(dimethylformamide)hexakis(3-nitrobenzoato)bis-lanthanum
(III)] DMF/H2O solvate
;
_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                69.5800(10)
_cell_angle_beta                 73.3540(10)
_cell_angle_gamma                71.9100(10)
_cell_formula_units_Z            2
_cell_length_a                   13.5370(3)
_cell_length_b                   15.4019(4)
_cell_length_c                   17.2256(4)
_cell_measurement_temperature    123(2)
_cell_volume                     3134.80(13)
_computing_cell_refinement       'Bruker SMART (Bruker)'
_computing_data_collection       'Bruker SMART (Bruker)'
_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56223
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.54
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.8021
_exptl_absorpt_correction_T_min  0.7145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     888
_refine_ls_number_reflns         14345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0294
_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^)+(0.0195P)^2^+5.5414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                13168
_reflns_number_total             14345
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700980a.txt
_cod_data_source_block           HB16DMF
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202712