Hexa-μ-α-methylacrylato-bis[(1,10-phenanthroline)lanthanum(III)] dihydrate
Yue Zhu; Wei-Min Lu; Meng Ma; Fang Chen; Acta Crystallographica Section E 61 (2005) m2044–m2046; doi:10.1107/S1600536805028928

data_2206857
_publ_section_title
;
 Hexa-\m-\a-methylacrylato-bis[(1,10-phenanthroline)lanthanum(III)]
 dihydrate
;
_journal_coeditor_code           BR6212
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2044
_journal_page_last               m2046
_journal_paper_doi               10.1107/S1600536805028928
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[La2 (C4 H5 O2)6 (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C48 H46 La2 N4 O12, 2H2 O'
_chemical_formula_sum            'C48 H50 La2 N4 O14'
_chemical_formula_weight         1184.74
_chemical_name_systematic
;
Hexa-\m-\a-methylacrylato-bis[(1,10-phenanthroline)lanthanum(III)]
monohydrate
;
_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                69.229(2)
_cell_angle_beta                 77.892(4)
_cell_angle_gamma                68.091(2)
_cell_formula_units_Z            1
_cell_length_a                   10.8815(4)
_cell_length_b                   11.0081(5)
_cell_length_c                   11.7412(7)
_cell_measurement_reflns_used    6732
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.48
_cell_volume                     1215.16(10)
_computing_cell_refinement       'CrystalStructure (Rigaku/MSC, 2002)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11677
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.804
_exptl_absorpt_correction_T_max  0.7863
_exptl_absorpt_correction_T_min  0.7032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0611P)^2^+0.7074P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                5112
_reflns_number_total             5471
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6212.cif
_cod_data_source_block           I
_cod_database_code               2206857