Benzophenone Adduct of Tris(cyclopentadienyl)dysprosium
Zhou, X.; Ma, H.; Wu, Z.; You, X.; Xu, Z.; Zhang, Y.; Huang, X.; Acta Crystallographica Section C 52 (1996) 1875–1877; doi:10.1107/S0108270196002934

data_2005269
_publ_section_title
;
 Benzophenone Adduct of Tris(cyclopentadienyl)dysprosium
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1875
_journal_page_last               1877
_journal_paper_doi               10.1107/S0108270196002934
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Dy (C5 H5)3 (C13 H10 O1)]'
_chemical_formula_sum            'C28 H25 Dy O'
_chemical_formula_weight         540
_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_type_scat_source           IntTabIV
_cell_angle_alpha                111.27(2)
_cell_angle_beta                 102.06(3)
_cell_angle_gamma                99.81(5)
_cell_formula_units_Z            2
_cell_length_a                   8.387(8)
_cell_length_b                   12.111(2)
_cell_length_c                   12.619(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.92
_cell_measurement_theta_min      13.94
_cell_volume                     1124.7(12)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'TEXSAN PROCESS HKL'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in TEXSAN'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'DIRDIF in TEXSAN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4229
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.1
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.367
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type
'empirical via \y scan (TEXSAN; Molecular Structure Corporation, 1987)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.28
_refine_diff_density_min         -1.53
_refine_ls_extinction_coef       8.90E-7
_refine_ls_extinction_method
'type 2, Gaussian isotropic (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_obs   1.34
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3640
_refine_ls_R_factor_obs          0.030
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.039
_reflns_number_observed          3921
_reflns_number_total             3931
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1066.cif
_cod_data_source_block           kh1066a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1125.0(10)
_cod_database_code               2005269