Tetrakis(μ-anthracene-9-carboxylato)-κ^4^<i>O</i>:<i>O</i>';κ^3^<i>O</i>,<i>O</i>':<i>O</i>';κ^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(anthracene-9-carboxylato-κ^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')erbium(III)]: effects of a noncoordinating anthracene ligand ring system on the final structure of a coordination complex
Liu, Chun-Sen; Guo, Liang-Qi; Yan, Li-Fen; Wang, Jun-Jie; Acta Crystallographica Section C 64 (2008) m292–m295; doi:10.1107/S0108270108019975

data_2016710
_publ_section_title
;Tetrakis(\m-anthracene-9-carboxylato)-\k^4^<i>O</i>:<i>O</i>';\k^3^<i>O</i>,<i>O</i>':<i>O</i>';\k^3^<i>O</i>:<i>O</i>,<i>O</i>'-bis[(anthracene-9-carboxylato-\k^2^<i>O</i>,<i>O</i>')(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')erbium(III)]:
 effects of a noncoordinating anthracene ligand ring system on the final
 structure of a coordination complex
;
_journal_coeditor_code           GD3217
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m292
_journal_page_last               m295
_journal_paper_doi               10.1107/S0108270108019975
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Er2 (C15 H9 O2)6 (C12 H8 N2)2]'
_chemical_formula_moiety         'C114 H70 Er2 N4 O12'
_chemical_formula_sum            'C114 H70 Er2 N4 O12'
_chemical_formula_weight         2022.26
_chemical_name_systematic
;
Tetrakis(\m-anthracene-9-carboxylato)-
\k^4^<i>O</i>:<i>O</i>';\k^3^O,O':O';\k^3^O:O,O'-
bis[(anthracene-9-carboxylato-\k^2^O,<i>O</i>')(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')erbium(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           SHELXL-97
_cell_angle_alpha                110.9348(8)
_cell_angle_beta                 103.1758(8)
_cell_angle_gamma                106.6669(8)
_cell_formula_units_Z            1
_cell_length_a                   12.4951(2)
_cell_length_b                   13.3839(2)
_cell_length_c                   14.9579(2)
_cell_measurement_reflns_used    5264
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.1116
_cell_measurement_theta_min      2.4151
_cell_volume                     2079.97(6)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24533
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.7886
_exptl_absorpt_correction_T_min  0.6813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1014
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                6534
_reflns_number_total             7308
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3217.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2016710
_cod_database_fobs_code          2016710