A photochromic dinuclear compound: aquatetrakis(μ-2,3-diphenylprop-2-enoato)bis(2,3-diphenylprop-2-enoato)ethanolbis(1,10-phenanthroline)dilanthanum(III)
Yang, Yunyun; Chai, Wenxiang; Song, Li; Lin, Jian; Acta Crystallographica Section C 67 (2011) m293–m296; doi:10.1107/S0108270111030095

data_2018226
_publ_section_title
;
 A photochromic dinuclear compound:
 aquatetrakis(\m-2,3-diphenylprop-2-enoato)bis(2,3-diphenylprop-2-enoato)ethanolbis(1,10-phenanthroline)dilanthanum(III)
;
_journal_coeditor_code           SQ3293
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m293
_journal_page_last               m296
_journal_paper_doi               10.1107/S0108270111030095
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[La2 (C15 H11 O2)6 (C12 H8 N2)2 (C2 H6 O) (H2 O)]'
_chemical_formula_moiety         'C116 H90 La2 N4 O14'
_chemical_formula_sum            'C116 H90 La2 N4 O14'
_chemical_formula_weight         2041.74
_chemical_name_systematic
;
(aqua-1\k<i>O</i>)tetrakis(\m-2,3-diphenylprop-2-enoato-
1:2\k^2^<i>O</i>:<i>O</i>')bis(2,3-diphenylprop-2-enoato)-
1\k<i>O</i>;2\k<i>O</i>-(ethanol-2\k<i>O</i>)bis(1,10-phenanthroline)-
1\k^2^<i>N</i>,<i>N</i>';2\k^2^<i>N</i>,<i>N</i>'-dilanthanum(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           SHELXL97
_cell_angle_alpha                77.42(3)
_cell_angle_beta                 89.01(3)
_cell_angle_gamma                77.94(3)
_cell_formula_units_Z            2
_cell_length_a                   13.464(3)
_cell_length_b                   18.572(4)
_cell_length_c                   20.490(4)
_cell_measurement_reflns_used    28884
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      3.01
_cell_volume                     4888(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'CCD profile fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38229
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.9128
_exptl_absorpt_correction_T_min  0.7189
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.356
_refine_diff_density_min         -1.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1226
_refine_ls_number_reflns         17208
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+10.5654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                11202
_reflns_number_total             17208
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3293.cif
_cod_data_source_block           I
_cod_original_cell_volume        4887.9(17)
_cod_database_code               2018226
_cod_database_fobs_code          2018226