Diaqua(2,6-dihydroxybenzoato-κ^2^<i>O</i>^1^<i>,O</i>^1'^)bis(2,6-dihydroxybenzoato-κ<i>O</i>^1^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')lanthanum(III)–1,10-phenanthroline (1/1)
Cai, Yaling; Dong, Weiqin; Jin, Hongxiao; Acta Crystallographica Section E 66 (2010) m1610–m1611; doi:10.1107/S1600536810047318

data_2228580
_publ_section_title
;
 Diaqua(2,6-dihydroxybenzoato-\k^2^<i>O</i>^1^<i>,O</i>^1'^)bis(2,6-dihydroxybenzoato-\k<i>O</i>^1^)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')lanthanum(III)--1,10-phenanthroline
 (1/1)
;
_journal_coeditor_code           VM2058
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1610
_journal_page_last               m1611
_journal_paper_doi               10.1107/S1600536810047318
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[La (C7 H5 O4)3 (C12 H8 N2)3 (H2 O)2], C12 H8 N2'
_chemical_formula_moiety         '[La(C12 H8 N2)2(C7 H5 O4)3(H2 O)2][C12 H8 N2]'
_chemical_formula_sum            'C57 H43 La N6 O14'
_chemical_formula_weight         1174.88
_chemical_name_systematic
;
Diaqua(2,6-dihydroxybenzoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^)bis(2,6-
dihydroxybenzoato-\k<i>O</i>^1^)bis(1,10-phenanthroline-\k^2^<i>N</i>,
<i>N</i>')lanthanum(III)--1,10-phenanthroline (1/1)
;
_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                 98.059(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9735(3)
_cell_length_b                   19.6751(3)
_cell_length_c                   18.6337(3)
_cell_measurement_reflns_used    19311
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      29.1343
_cell_measurement_theta_min      2.9899
_cell_volume                     5072.37(16)
_computing_cell_refinement
;
<i>CrysAlis PRO CCD</i> (Oxford Diffraction, 2006)
;
_computing_data_collection
;
<i>CrysAlis PRO CCD</i> (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
<i>CrysAlis PRO RED</i> (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Berndt, 1999)
;
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32940
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.6988
_exptl_absorpt_correction_T_min  0.6565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[ABSPACK in CrysAlis PRO (Oxford Diffraction, 2006)]
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.490
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10312
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0521P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                7901
_reflns_number_total             10312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            vm2058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228580
_cod_database_fobs_code          2228580