(1,10-Phenanthroline)tris(phenoxyacetato)lanthanum(III)
Zhong, H.; Zeng, X.-R.; Yang, X.-M.; Luo, Q.-Y.; Xu, Y.-P.; Acta Crystallographica Section E 63 (2007) m1868–m1869; doi:10.1107/S1600536807027171

data_2214066
_publ_section_title
;
 (1,10-Phenanthroline)tris(phenoxyacetato)lanthanum(III)
;
_journal_coeditor_code           BQ2017
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1868
_journal_page_last               m1869
_journal_paper_doi               10.1107/S1600536807027171
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[La (C8 H7 O3)3 (C12 H8 N2)]'
_chemical_formula_moiety         ' C36 H29 La N2 O9'
_chemical_formula_sum            'C36 H29 La N2 O9'
_chemical_formula_weight         772.52
_chemical_name_systematic
;
(1,10-Phenanthroline)tris(phenoxyacetato)lanthanum(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.779(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.182(3)
_cell_length_b                   8.5307(11)
_cell_length_c                   20.833(3)
_cell_measurement_reflns_used    9081
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.950
_cell_measurement_theta_min      2.464
_cell_volume                     3415.4(8)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II area-detector'
_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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24692
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.433
_refine_diff_density_min         -0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6634
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0436P)^2^+0.615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                4671
_reflns_number_total             6634
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bq2017.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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3415.5(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2214066
_cod_database_fobs_code          2214066