Bis(μ-adamantane-1,3-dicarboxylato-κ^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)bis[aqua(3-carboxyadamantane-1-carboxylato-κ<i>O</i>^1^)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')erbium(III)] dihydrate
Zhu, Hong-lin; Huang, Wen-xiang; Chang, Hai-sheng; Acta Crystallographica Section E 67 (2011) m959–; doi:10.1107/S1600536811023075

data_2230755
_publ_section_title
;
 Bis(\m-adamantane-1,3-dicarboxylato-\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)bis[aqua(3-carboxyadamantane-1-carboxylato-\k<i>O</i>^1^)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')erbium(III)]
 dihydrate
;
_journal_coeditor_code           JH2296
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m959
_journal_paper_doi               10.1107/S1600536811023075
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Er2 (C12 H14 O4)2 (C12 H15 O4)2 (C12 H8 N2)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C72 H78 Er2 N4 O18, 2(H2 O)'
_chemical_formula_sum            'C72 H82 Er2 N4 O20'
_chemical_formula_weight         1657.94
_chemical_name_systematic
;
Bis(\m-adamantane-1,3-dicarboxylato-
\k^4^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^,<i>O</i>^3'^)bis[aqua(3-
carboxyadamantane-1-carboxylato-\k<i>O</i>^1^)(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')erbium(III)] dihydrate
;
_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                94.53(3)
_cell_angle_beta                 96.36(3)
_cell_angle_gamma                92.22(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6164(17)
_cell_length_b                   13.579(3)
_cell_length_c                   14.560(3)
_cell_measurement_reflns_used    16743
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     1685.8(6)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_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       \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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16743
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.448
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         7645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0268P)^2^+1.2992P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                6761
_reflns_number_total             7645
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2296.cif
_cod_data_source_block           I
_cod_database_code               2230755
_cod_database_fobs_code          2230755