<i>catena</i>-Poly[[[μ-benzene-1,4-dicarboxylato-bis[tetraaqualutetium(III)]]-di-μ-benzene-1,4-dicarboxylato] dihydrate]
Wang, Ping; Li, Zhi-Feng; Song, Le-Ping; Wang, Chun-Xiang; Chen, Ying; Acta Crystallographica Section E 62 (2006) m253–m255; doi:10.1107/S1600536806000225

data_2208214
_publ_section_title
;<i>catena</i>-Poly[[[\m-benzene-1,4-dicarboxylato-bis[tetraaqualutetium(III)]]-di-\m-benzene-1,4-dicarboxylato]
 dihydrate]
;
_journal_coeditor_code           WW6475
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m253
_journal_page_last               m255
_journal_paper_doi               10.1107/S1600536806000225
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Lu2 (C8 H4 O4)3 (H2 O)8], 2H2 O'
_chemical_formula_moiety         'C24 H28 Lu2 O20, 2H2 O'
_chemical_formula_sum            'C24 H32 Lu2 O22'
_chemical_formula_weight         1022.44
_chemical_name_systematic
;
catena-Poly[[[\m-benzene-1,4-dicarboxylato-bis[tetraaqualutetium(III)]-
di-\m-benzene-1,4-dicarboxylato] 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           SHELXL97
_cell_angle_alpha                87.806(4)
_cell_angle_beta                 82.513(3)
_cell_angle_gamma                86.215(3)
_cell_formula_units_Z            1
_cell_length_a                   7.5264(4)
_cell_length_b                   10.0492(6)
_cell_length_c                   10.4543(5)
_cell_measurement_reflns_used    156
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.7
_cell_measurement_theta_min      3.3
_cell_volume                     781.90(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII 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  0.0874
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10175
_diffrn_reflns_theta_full        29.80
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.371
_exptl_absorpt_correction_T_max  0.7248
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             494
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.813
_refine_diff_density_min         -1.353
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0181P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0647
_reflns_number_gt                3777
_reflns_number_total             4327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6475.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               2208214
_cod_database_fobs_code          2208214