Lanthanide oxochalcogenido clusters.
Norton, Kieran; Banerjee, Santanu; Das, Sayantani; Huebner, Louise; Emge, Thomas J.; Brennan, John G.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 6794–6800; doi:10.1039/c001812k

data_7025564
_publ_section_title
;
 Lanthanide oxochalcogenido clusters.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6794
_journal_page_last               6800
_journal_paper_doi               10.1039/c001812k
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'Ho3 O Te7 N5 C31 H30,Ho4 Te11 N7 C47 H45,2.85(N C5 H5),0.075(Te2 C12 H10)'
_chemical_formula_sum            'C93.15 H90 Ho7 N14.85 O Te18.15'
_chemical_formula_weight         4903.95
_chemical_name_systematic
;
?
;
_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                112.219(2)
_cell_angle_beta                 103.310(2)
_cell_angle_gamma                96.552(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4945(10)
_cell_length_b                   21.1680(15)
_cell_length_c                   24.1226(16)
_cell_measurement_reflns_used    8483
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.29
_cell_measurement_theta_min      2.36
_cell_volume                     6050.9(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.1355
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28979
_diffrn_reflns_theta_full        23.39
_diffrn_reflns_theta_max         23.39
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    8.855
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SAINT (SADABS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             4347
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.614
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1116
_refine_ls_number_reflns         17207
_refine_ls_number_restraints     2004
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                9354
_reflns_number_total             17207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001812k.txt
_cod_data_source_block           hotetep
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6050.9(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025564