Metal based synthetic routes to heavy alkaline earth aryloxo complexes involving ligands of moderate steric bulk
Deacon, Glen B.; Junk, Peter C.; Moxey, Graeme J.; Guino-o, Marites; Ruhlandt-Senge, Karin; Dalton Transactions  (2009) 4878–4887; doi:10.1039/b903056e

data_7001521
_publ_section_title
;
 Metal based synthetic routes to heavy alkaline earth aryloxo complexes
 involving ligands of moderate steric bulk
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              4878
_journal_page_last               4887
_journal_paper_doi               10.1039/b903056e
_journal_year                    2009
_chemical_formula_moiety         'C78 H114 Ba3 O12'
_chemical_formula_sum            'C78 H114 Ba3 O12'
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_symmetry_cell_setting           triclinic
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 97.9640(10)
_cell_angle_gamma                97.9570(10)
_cell_formula_units_Z            1
_cell_length_a                   11.8770(6)
_cell_length_b                   12.2084(6)
_cell_length_c                   14.5630(7)
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_computing_cell_refinement       'Bruker SMART (Bruker)'
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_computing_data_reduction        'Bruker SAINT (Bruker)'
_computing_molecular_graphics    'X-Seed (Barbour, 1999)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD'
_diffrn_measurement_method       'phi and omega scans'
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -18
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_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_correction_T_min  0.8336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             846
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_refine_ls_number_reflns         8799
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_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                7328
_reflns_number_total             8799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903056e.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 
;
_cod_original_cell_volume        1925.88(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001521