Tetrakis(μ~2~-2-phenoxypropionato)-κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>';κ^4^<i>O</i>:<i>O</i>'-bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2-phenoxypropionato-κ^2^<i>O</i>,<i>O</i>')gadolinium(III)]
Shen, Jin-Bei; Liu, Jia-Lu; Zhao, Guo-Liang; Acta Crystallographica Section E 67 (2011) m1357–; doi:10.1107/S1600536811036130

data_2232090
_publ_section_title
;
 Tetrakis(\m~2~-2-phenoxypropionato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>';\k^4^<i>O</i>:<i>O</i>'-bis[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')(2-phenoxypropionato-\k^2^<i>O</i>,<i>O</i>')gadolinium(III)]
;
_journal_coeditor_code           WM2524
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1357
_journal_paper_doi               10.1107/S1600536811036130
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Gd2 (C9 H9 O3)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C78 H70 Gd2 N4 O18'
_chemical_formula_sum            'C78 H70 Gd2 N4 O18'
_chemical_formula_weight         1665.88
_chemical_name_systematic
;
Tetrakis(\m~2~-2-phenoxypropionato)-\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\
\k^3^<i>O</i>:<i>O</i>,<i>O</i>';\k^4^<i>O</i>:<i>O</i>'-bis[(1,10-\
phenanthroline-\k^2^<i>N</i>,<i>N</i>')(2-phenoxypropionato-\
\k^2^<i>O</i>,<i>O</i>')gadolinium(III)]
;
_space_group_IT_number           14
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_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                 120.5540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4876(2)
_cell_length_b                   25.8305(4)
_cell_length_c                   13.8715(2)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.58
_cell_volume                     3544.58(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47235
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.365
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0205
_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^)+(0.0115P)^2^+2.8127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                5788
_reflns_number_total             6250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            wm2524.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2232090
_cod_database_fobs_code          2232090